BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 50890762 COc1cc(OC)cc(\C=C\C(=O)c2ccc[nH]2)c1 InChI=1S/C15H15NO3/c1-18-12-8-11(9-13(10-12)19-2)5-6-15(17)14-4-3-7-16-14/h3-10,16H,1-2H3/b6-5+ JRNKIQJLCLVLOY-AATRIKPKSA-N 50269369 CHEMBL4086703 Cytochrome P450 1A1 Homo sapiens 6100 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269369 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269369&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137642907 404961384 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890767 COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1OC InChI=1S/C15H15NO3/c1-18-14-7-3-5-11(15(14)19-2)8-9-13(17)12-6-4-10-16-12/h3-10,16H,1-2H3/b9-8+ YTLGERCAIYMHRH-CMDGGOBGSA-N 50269368 CHEMBL2236657 Cytochrome P450 1A1 Homo sapiens 5200 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269368 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269368&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 76333454 404961383 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890768 [O-][N+](=O)c1ccc(Cl)c(\C=C\C(=O)c2ccc[nH]2)c1 InChI=1S/C13H9ClN2O3/c14-11-5-4-10(16(18)19)8-9(11)3-6-13(17)12-2-1-7-15-12/h1-8,15H/b6-3+ KYXZRVWDPKJJNO-ZZXKWVIFSA-N 50269360 CHEMBL2299167 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269360 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269360&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 76313382 404961375 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890771 COc1cccc(OC)c1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C15H15NO3/c1-18-14-6-3-7-15(19-2)11(14)8-9-13(17)12-5-4-10-16-12/h3-10,16H,1-2H3/b9-8+ PUNZDUDEXOCVDM-CMDGGOBGSA-N 50269356 CHEMBL2299166 Cytochrome P450 1A1 Homo sapiens 10800 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269356 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269356&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 76316894 404961374 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890772 COc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 InChI=1S/C14H13NO2/c1-17-12-5-2-4-11(10-12)7-8-14(16)13-6-3-9-15-13/h2-10,15H,1H3/b8-7+ AFIWQAOOUPKHRP-BQYQJAHWSA-N 49471 (E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)-2-propen-1-one::(E)-3-(3-methoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one::MLS000536709::SMR000155577::cid_5859537 Cytochrome P450 1A1 Homo sapiens 6200 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=49471 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=49471&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5859537 252629747 ZINC05603597 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 201947 CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1 InChI=1S/C16H21BrO4/c1-15(2,20)5-4-6-16(3)9-13(19)10-7-12(18)11(17)8-14(10)21-16/h7-8,18,20H,4-6,9H2,1-3H3 QZDDHLKGAQQTLO-UHFFFAOYSA-N 93132 PBQ1 Cytochrome P450 1A1 Homo sapiens 3.9e+2 Curated from the literature by BindingDB 10.1186/2191-2858-2-21 10.7270/Q25H7DWM 22686946 aid1799888 Badal, S; Gallimore, W; Huang, G; Tzeng, TR; Delgoda, R University of the West Indies http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=93132 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=93132&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11024725 163340267 ZINC13430758 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 201953 CC(CCCC(C)(C)O)=CC(=O)c1cc(O)c(Br)cc1O InChI=1S/C16H21BrO4/c1-10(5-4-6-16(2,3)21)7-13(18)11-8-15(20)12(17)9-14(11)19/h7-9,19-21H,4-6H2,1-3H3 RJDAWNNBHDXTNY-UHFFFAOYSA-N 93133 PBQ2 Cytochrome P450 1A1 Homo sapiens 9.3e+2 Curated from the literature by BindingDB 10.1186/2191-2858-2-21 10.7270/Q25H7DWM 22686946 aid1799888 Badal, S; Gallimore, W; Huang, G; Tzeng, TR; Delgoda, R University of the West Indies http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=93133 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=93133&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71463496 163340268 ZINC13430774 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 297629 CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1 155253 US10098888, Compound 1::US9006242, 1 Cytochrome P450 1A1 Homo sapiens >100000 7.4 US Patent 10.7270/Q2222SHX aid1801178 US9006242 Kuntz, KW; Campbell, JE; Seki, M Epizyme Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=155253 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=155253&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 91971491 253658255 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 297630 CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1 155254 US10098888, Compound 2::US9006242, 2 Cytochrome P450 1A1 Homo sapiens >100000 7.4 US Patent 10.7270/Q2222SHX aid1801178 US9006242 Kuntz, KW; Campbell, JE; Seki, M Epizyme Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=155254 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=155254&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 91971492 253658256 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 297631 CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1 InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37) ZXYWTCVDQLRSRJ-UHFFFAOYSA-N 155255 US10098888, Compound 105::US11642348, Compound 105::US9006242, 105 Cytochrome P450 1A1 Homo sapiens >100000 7.4 US Patent 10.7270/Q2222SHX aid1801178 US9006242 Kuntz, KW; Campbell, JE; Seki, M Epizyme Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=155255 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=155255&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 91971493 253658257 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 392713 Oc1ccc2nc3ccc(=O)cc3oc2c1 InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H HSSLDCABUXLXKM-UHFFFAOYSA-N 195591 US9216974,Resorufin::US9333197, Resorufin Cytochrome P450 1A1 Homo sapiens >25000 US Patent 10.7270/Q2FT8JW7 aid1802726 US9333197 Notte, G Gilead Sciences Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=195591 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=195591&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 04G 4LK7,3U9C 69462 318151230 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195615 COc1cc(OC)cc(\C=C\c2cc(OC)cc(OC)c2)c1 InChI=1S/C18H20O4/c1-19-15-7-13(8-16(11-15)20-2)5-6-14-9-17(21-3)12-18(10-14)22-4/h5-12H,1-4H3/b6-5+ PVCLRSRSMZBWMF-AATRIKPKSA-N 50108049 (E)-3,5,30,50-Tetramethoxystilbene::1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-3,5-dimethoxybenzene::CHEMBL441035 Cytochrome P450 1A1 Homo sapiens 920 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108049 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108049&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9817804 104003271 CHEMBL441035 ZINC13377876 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195616 Oc1ccc(\C=C\c2cc(O)cc(O)c2)c(O)c1 InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ PDHAOJSHSJQANO-OWOJBTEDSA-N 50108046 (oxyresveratrol)4-[(E)-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol::CHEMBL43065::OXYRESVERATROL::cid_5281717::trans-2,4,3',5'-tetrahydroxystilbene Cytochrome P450 1A1 Homo sapiens 15000 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108046 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108046&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search EZE 6GIC,6SR9 5281717 104003268 CHEMBL43065 C10273 ZINC00899161 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195618 COc1ccc(NC(=O)c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C17H19NO5/c1-20-12-5-6-15(16(10-12)23-4)18-17(19)11-7-13(21-2)9-14(8-11)22-3/h5-10H,1-4H3,(H,18,19) MEYNLPQFSDKAAL-UHFFFAOYSA-N 50108051 CHEMBL42427::N-(2,4-Dimethoxy-phenyl)-3,5-dimethoxy-benzamide Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108051 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108051&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 2321450 104003273 CHEMBL42427 ZINC03192499 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195619 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195622 COc1ccc(\N=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C17H19NO4/c1-19-13-5-6-16(17(10-13)22-4)18-11-12-7-14(20-2)9-15(8-12)21-3/h5-11H,1-4H3/b18-11+ BFUXYRJXGFNLEW-WOJGMQOQSA-N 50108053 (3,5-Dimethoxy-benzylidene)-(2,4-dimethoxy-phenyl)-amine::CHEMBL44156 Cytochrome P450 1A1 Homo sapiens 300000 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108053 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108053&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11055725 104003275 CHEMBL44156 ZINC13471770 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195625 COc1cc(OC)cc(\C=C\c2ccc(OC)c(OC)c2)c1 InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+ PTVAOGIYBMTHSN-AATRIKPKSA-N 50085526 (E)-3,5,30,40-Tetramethoxystilbene::4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-1,2-dimethoxybenzene::4-[2-(3,5-dimethoxyphenyl)-(E)-1-ethenyl]-1,2-dimethoxybenzene::CHEMBL44509 Cytochrome P450 1A1 Homo sapiens 750 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50085526 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50085526&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5387294 103984977 CHEMBL44509 ZINC01616881 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195626 COc1cc(OC)cc(\C=C\c2ccncc2)c1 InChI=1S/C15H15NO2/c1-17-14-9-13(10-15(11-14)18-2)4-3-12-5-7-16-8-6-12/h3-11H,1-2H3/b4-3+ HXJQPOSPRKZPGS-ONEGZZNKSA-N 50108054 4-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine::4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-pyridine::CHEMBL43013 Cytochrome P450 1A1 Homo sapiens 1100 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108054 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108054&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11957947 104003276 CHEMBL43013 ZINC13471766 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195631 COc1cc(OC)cc(\C=C\c2ccoc2)c1 InChI=1S/C14H14O3/c1-15-13-7-12(8-14(9-13)16-2)4-3-11-5-6-17-10-11/h3-10H,1-2H3/b4-3+ UUOXVOMLPNADJK-ONEGZZNKSA-N 50108047 3-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-furan::3-[2-(3,5-Dimethoxy-phenyl)-vinyl]-furan::CHEMBL43396 Cytochrome P450 1A1 Homo sapiens 6600 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108047 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108047&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10105252 104003269 CHEMBL43396 ZINC13471767 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195636 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(F)c1 InChI=1S/C17H17FO3/c1-19-14-7-6-13(17(18)11-14)5-4-12-8-15(20-2)10-16(9-12)21-3/h4-11H,1-3H3/b5-4+ DBEAGEQUAIXDEA-SNAWJCMRSA-N 50108044 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2-fluoro-4-methoxybenzene::CHEMBL43740 Cytochrome P450 1A1 Homo sapiens 610 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108044 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108044&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11808336 104003266 CHEMBL43740 ZINC13471765 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195638 COc1cc(OC)cc(\C=C\c2cccs2)c1 InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+ URRYDXXEGGXDQJ-AATRIKPKSA-N 50108048 (E)-2-(3,5-dimethoxystyryl)thiophene::2-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene::2-[2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene::CHEMBL42428 Cytochrome P450 1A1 Homo sapiens 61 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108048 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108048&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9834747 104003270 CHEMBL42428 ZINC13471769 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195643 COc1cc(OC)cc(\C=C\c2cc(OC)c(OC)c(OC)c2)c1 InChI=1S/C19H22O5/c1-20-15-8-13(9-16(12-15)21-2)6-7-14-10-17(22-3)19(24-5)18(11-14)23-4/h6-12H,1-5H3/b7-6+ PYSIIZCKWCWZPP-VOTSOKGWSA-N 50108045 (trans)-5-(3,5-dimethoxystyryl)-1,2,3-trimethoxybenzene::5-[2-(3,5-Dimethoxy-phenyl)-vinyl]-1,2,3-trimethoxy-benzene::CHEMBL43741 Cytochrome P450 1A1 Homo sapiens 140 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108045 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108045&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9818893 104003267 CHEMBL43741 ZINC13471762 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195645 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(O)c1 InChI=1S/C17H18O4/c1-19-14-7-6-13(17(18)11-14)5-4-12-8-15(20-2)10-16(9-12)21-3/h4-11,18H,1-3H3/b5-4+ IBVZKTRMHHMIIS-SNAWJCMRSA-N 50108050 2-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-5-methoxy-phenol::2-[2-(3,5-Dimethoxy-phenyl)-vinyl]-5-methoxy-phenol::CHEMBL43395 Cytochrome P450 1A1 Homo sapiens 980 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108050 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108050&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11066044 104003272 CHEMBL43395 ZINC13471763 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50195647 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)cc1 InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ GDHNBPHYVRHYCC-SNAWJCMRSA-N 23928 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene::CHEMBL296411::trans-Stilbene Derivative, 4a Cytochrome P450 1A1 Homo sapiens 830 ChEMBL 10.1021/jm010298j 10.7270/Q2668CGD 11754588 Kim, S; Ko, H; Park, JE; Jung, S; Lee, SK; Chun, YJ Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23928 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23928&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5388063 53785928 CHEMBL296411 ZINC13456778 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50287171 COc1ccc(C(=O)NC(=O)Nc2ccc3\C(=C\c4[nH]c(C)c(C(=O)NCCN5CCCC5)c4C)C(=O)Nc3c2)c(F)c1 InChI=1S/C31H33FN6O5/c1-17-25(34-18(2)27(17)30(41)33-10-13-38-11-4-5-12-38)16-23-21-8-6-19(14-26(21)36-29(23)40)35-31(42)37-28(39)22-9-7-20(43-3)15-24(22)32/h6-9,14-16,34H,4-5,10-13H2,1-3H3,(H,33,41)(H,36,40)(H2,35,37,39,42)/b23-16- NKKNQMFHKZEGQU-KQWNVCNZSA-N 50056199 CHEMBL3329684 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.ejmech.2014.07.108 10.7270/Q2028T6Z 25089810 Jagtap, AD; Chang, PT; Liu, JR; Wang, HC; Kondekar, NB; Shen, LJ; Tseng, HW; Chen, GS; Chern, JW National Taiwan University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50056199 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50056199&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71816087 313070048 CHEMBL3329684 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330036 Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@@H](N)C(C)C)c(=O)c3cc(OC)c12 InChI=1S/C29H30FNO8.ClH/c1-15(2)24(31)29(33)38-12-11-37-28-25(32)18-14-21(36-5)22-19(34-3)9-10-20(35-4)23(22)27(18)39-26(28)16-7-6-8-17(30)13-16;/h6-10,13-15,24H,11-12,31H2,1-5H3;1H/t24-;/m0./s1 AQKCORWZEWZNBQ-JIDHJSLPSA-N 50081651 CHEMBL3422356 Cytochrome P450 1A1 Homo sapiens 192 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081651 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081651&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735537 103981599 CHEMBL3422356 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330037 Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 InChI=1S/C28H28FNO9.ClH/c1-33-19-7-8-20(34-2)24-23(19)21(35-3)14-18-25(32)28(38-12-10-36-9-11-37-22(31)15-30)26(39-27(18)24)16-5-4-6-17(29)13-16;/h4-8,13-14H,9-12,15,30H2,1-3H3;1H JLVSJLHJNBCTTB-UHFFFAOYSA-N 50081667 CHEMBL3422357 Cytochrome P450 1A1 Homo sapiens 70 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081667 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081667&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735539 103981615 CHEMBL3422357 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330038 Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 InChI=1S/C30H32FNO10.ClH/c1-35-21-7-8-22(36-2)26-25(21)23(37-3)16-20-27(34)30(28(42-29(20)26)18-5-4-6-19(31)15-18)41-14-12-39-10-9-38-11-13-40-24(33)17-32;/h4-8,15-16H,9-14,17,32H2,1-3H3;1H VMOINCFERATRBF-UHFFFAOYSA-N 50081668 CHEMBL3421640 Cytochrome P450 1A1 Homo sapiens 36 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081668 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081668&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735541 103981616 CHEMBL3421640 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330039 COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12 InChI=1S/C32H36FNO11/c1-37-23-7-8-24(38-2)28-27(23)25(39-3)18-22-29(36)32(30(45-31(22)28)20-5-4-6-21(33)17-20)44-16-14-42-12-10-40-9-11-41-13-15-43-26(35)19-34/h4-8,17-18H,9-16,19,34H2,1-3H3 OXVFRMCAENTUAC-UHFFFAOYSA-N 50081708 CHEMBL3422358 Cytochrome P450 1A1 Homo sapiens 20 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081708 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081708&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735544 313074391 CHEMBL3422358 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330073 COc1cc(cc(OC)c1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 InChI=1S/C25H24O8/c1-27-16-7-8-17(28-2)23-22(16)19(29-3)11-14-15(26)12-18(33-24(14)23)13-9-20(30-4)25(32-6)21(10-13)31-5/h7-12H,1-6H3 BMZCCFRPPMUBRY-UHFFFAOYSA-N 50081722 CHEMBL3422342 Cytochrome P450 1A1 Homo sapiens 23 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081722 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081722&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735523 313074397 CHEMBL3422342 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330074 COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 InChI=1S/C24H22O7/c1-26-16-7-6-13(10-20(16)29-4)19-12-15(25)14-11-21(30-5)22-17(27-2)8-9-18(28-3)23(22)24(14)31-19/h6-12H,1-5H3 XTSZVIGKMHUMIC-UHFFFAOYSA-N 50081721 CHEMBL3422341 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081721 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081721&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735522 313074396 CHEMBL3422341 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330075 COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 InChI=1S/C23H20O6/c1-25-14-7-5-13(6-8-14)19-12-16(24)15-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(15)29-19/h5-12H,1-4H3 KUFABZUNUBSUDC-UHFFFAOYSA-N 50081720 CHEMBL3422340 Cytochrome P450 1A1 Homo sapiens 13 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081720 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081720&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735521 313074395 CHEMBL3422340 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330076 COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1 InChI=1S/C23H20O6/c1-25-16-8-6-5-7-13(16)19-12-15(24)14-11-20(28-4)21-17(26-2)9-10-18(27-3)22(21)23(14)29-19/h5-12H,1-4H3 YSYCPHWLOREMEA-UHFFFAOYSA-N 50081718 CHEMBL3422339 Cytochrome P450 1A1 Homo sapiens 19 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081718 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081718&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735520 103981662 CHEMBL3422339 ZINC01892886 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330077 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1 InChI=1S/C22H17ClO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3 XABLPODUNDALCF-UHFFFAOYSA-N 50081717 CHEMBL3422338 Cytochrome P450 1A1 Homo sapiens 1.8 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081717 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081717&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735519 103981661 CHEMBL3422338 ZINC13801345 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330078 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1 InChI=1S/C22H17ClO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3 XNUGGJDCCIQSKY-UHFFFAOYSA-N 50081716 CHEMBL3422337 Cytochrome P450 1A1 Homo sapiens 6.4 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081716 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081716&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735518 103981660 CHEMBL3422337 ZINC13801342 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330079 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1Cl InChI=1S/C22H17ClO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3 PMJMPNKCZAXICI-UHFFFAOYSA-N 50081715 CHEMBL3422336 Cytochrome P450 1A1 Homo sapiens 19 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081715 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081715&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735517 103981659 CHEMBL3422336 ZINC13782929 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330080 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1 InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11H,1-3H3 DBTQQYLAROUPHO-UHFFFAOYSA-N 50081712 CHEMBL3422335 Cytochrome P450 1A1 Homo sapiens 9.8 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081712 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081712&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735516 103981656 CHEMBL3422335 ZINC02022429 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330081 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1 InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3 LQGDNWFXAHWZQN-UHFFFAOYSA-N 50081711 CHEMBL3421639 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081711 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081711&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735490 313074394 CHEMBL3421639 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330082 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F InChI=1S/C22H17FO5/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11H,1-3H3 VOOIQLGTGQEVNL-UHFFFAOYSA-N 50081710 CHEMBL3422258 Cytochrome P450 1A1 Homo sapiens 5.9 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081710 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081710&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735489 313074393 CHEMBL3422258 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330083 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1 InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,1-3H3 RWKCNXGHHHVDGY-UHFFFAOYSA-N 50081709 CHEMBL3422257 Cytochrome P450 1A1 Homo sapiens 4.8 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081709 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081709&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735488 313074392 CHEMBL3422257 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330113 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330116 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(OCc2ccccc2)cc1 InChI=1S/C29H24O6/c1-31-23-13-14-24(32-2)28-27(23)26(33-3)15-21-22(30)16-25(35-29(21)28)19-9-11-20(12-10-19)34-17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3 IMQYKQIOGUZSFO-UHFFFAOYSA-N 50081723 CHEMBL3422343 Cytochrome P450 1A1 Homo sapiens 68 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081723 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081723&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735524 313074398 CHEMBL3422343 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330117 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 InChI=1S/C36H30O7/c1-38-29-16-17-30(39-2)35-34(29)33(40-3)19-26-27(37)20-31(43-36(26)35)25-14-15-28(41-21-23-10-6-4-7-11-23)32(18-25)42-22-24-12-8-5-9-13-24/h4-20H,21-22H2,1-3H3 YBTBEMHDHHHNOI-UHFFFAOYSA-N 50081739 CHEMBL3422344 Cytochrome P450 1A1 Homo sapiens 535 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081739 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081739&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735525 103981679 CHEMBL3422344 ZINC26672737 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330118 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(O)cc1 InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-4-6-13(23)7-5-12/h4-11,23H,1-3H3 BVZTXZGUHKPRHH-UHFFFAOYSA-N 50081740 CHEMBL3422345 Cytochrome P450 1A1 Homo sapiens 114 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081740 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081740&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735526 103981680 CHEMBL3422345 ZINC26668217 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330119 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O InChI=1S/C22H18O6/c1-25-16-8-9-17(26-2)21-20(16)19(27-3)10-13-15(24)11-18(28-22(13)21)12-6-4-5-7-14(12)23/h4-11,23H,1-3H3 GYUVFRWZBPGSOR-UHFFFAOYSA-N 50081741 CHEMBL3422346 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081741 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081741&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735527 103981681 CHEMBL3422346 ZINC26672733 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330120 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330121 COc1ccc(OC)c2c3oc(-c4ccccc4)c(O)c(=O)c3cc(OC)c12 InChI=1S/C22H18O6/c1-25-14-9-10-15(26-2)18-17(14)16(27-3)11-13-19(23)20(24)21(28-22(13)18)12-7-5-4-6-8-12/h4-11,24H,1-3H3 HXJOOLUGRMJHGB-UHFFFAOYSA-N 50081805 CHEMBL3422347 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081805 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081805&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735528 313074399 CHEMBL3422347 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330122 COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1F InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3 WEQFKBQMQGWWGD-UHFFFAOYSA-N 50081873 CHEMBL3422348 Cytochrome P450 1A1 Homo sapiens 28 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081873 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081873&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735529 313074400 CHEMBL3422348 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330123 COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(F)c2)c(O)c1=O InChI=1S/C22H17FO6/c1-26-14-7-8-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-5-4-6-12(23)9-11/h4-10,25H,1-3H3 SSIDQDVBCZTSQS-UHFFFAOYSA-N 50081874 CHEMBL3422349 Cytochrome P450 1A1 Homo sapiens 67 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081874 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081874&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735530 313074401 CHEMBL3422349 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330124 COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O InChI=1S/C22H17FO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3 TULVIJZXPNFPDU-UHFFFAOYSA-N 50081875 CHEMBL3422350 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081875 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081875&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735531 313074402 CHEMBL3422350 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330125 COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-12-19(24)20(25)22(29-21(12)18)11-6-4-5-7-13(11)23/h4-10,25H,1-3H3 FXBXEEWGGDGUOZ-UHFFFAOYSA-N 50081876 CHEMBL3422351 Cytochrome P450 1A1 Homo sapiens 33 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081876 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081876&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735532 313074403 CHEMBL3422351 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330126 COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(Cl)c2)c(O)c1=O InChI=1S/C22H17ClO6/c1-26-14-7-8-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-5-4-6-12(23)9-11/h4-10,25H,1-3H3 RIUIWQAAZHXLDR-UHFFFAOYSA-N 50081877 CHEMBL3422352 Cytochrome P450 1A1 Homo sapiens 46 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081877 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081877&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735533 313074404 CHEMBL3422352 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330127 COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O InChI=1S/C22H17ClO6/c1-26-14-8-9-15(27-2)18-17(14)16(28-3)10-13-19(24)20(25)21(29-22(13)18)11-4-6-12(23)7-5-11/h4-10,25H,1-3H3 AXFINLVJAUOKRP-UHFFFAOYSA-N 50081878 CHEMBL3422353 Cytochrome P450 1A1 Homo sapiens 27 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081878 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081878&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735534 313074405 CHEMBL3422353 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330128 Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)CN)c(=O)c3cc(OC)c12 InChI=1S/C26H24FNO8.ClH/c1-31-17-7-8-18(32-2)22-21(17)19(33-3)12-16-23(30)26(35-10-9-34-20(29)13-28)24(36-25(16)22)14-5-4-6-15(27)11-14;/h4-8,11-12H,9-10,13,28H2,1-3H3;1H GIKGPVHTMMMBLO-UHFFFAOYSA-N 50081934 CHEMBL3422354 Cytochrome P450 1A1 Homo sapiens 14 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081934 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081934&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 102004360 103981867 CHEMBL3422354 ZINC27437948 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50330129 Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12 InChI=1S/C27H26FNO8.ClH/c1-14(29)27(31)36-11-10-35-26-23(30)17-13-20(34-4)21-18(32-2)8-9-19(33-3)22(21)25(17)37-24(26)15-6-5-7-16(28)12-15;/h5-9,12-14H,10-11,29H2,1-4H3;1H/t14-;/m0./s1 KXSRHQSMQOIIRG-UQKRIMTDSA-N 50081937 CHEMBL3422355 Cytochrome P450 1A1 Homo sapiens 39 ChEMBL 10.1021/acs.jmedchem.5b00265 10.7270/Q2XP76NJ 25799264 Cui, J; Meng, Q; Zhang, X; Cui, Q; Zhou, W; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081937 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081937&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735535 103981870 CHEMBL3422355 ZINC00193350 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50343966 CCN(C1CCN(CC[C@H](c2ccc(cc2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O InChI=1S/C32H38F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1 SCXSQUUTGCWHFU-WJOKGBTCSA-N 50185666 (R)-N-(1-(3-(3,5-difluorophenyl)-3-(4-(methylsulfonyl)phenyl)propyl)piperidin-4-yl)-N-ethyl-2-(4-(methylsulfonyl)phenyl)acetamide::CHEMBL212689 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmcl.2006.03.089 10.7270/Q24B30XJ 16631366 Cumming, JG; Brown, SJ; Cooper, AE; Faull, AW; Flynn, AP; Grime, K; Oldfield, J; Shaw, JS; Shepherd, E; Tucker, H; Whittaker, D AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50185666 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50185666&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 16007088 104069844 CHEMBL212689 ZINC36126689 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398154 Cc1nc2n(Cc3ccco3)c(=O)n(C)c(=O)c2[nH]1 InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) KGQZGCIVHYLPBH-UHFFFAOYSA-N 50236897 3-(furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H,7H)-dione::CHEMBL405845::US9180183, Furafylline::furafylline Cytochrome P450 1A1 Homo sapiens >200000 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236897 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236897&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3433 104056371 CHEMBL405845 ZINC09227032 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398155 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 45 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398156 O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2 JLXMVSQXHQXVQK-UHFFFAOYSA-N 50432677 CHEMBL2347756 Cytochrome P450 1A1 Homo sapiens 270 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432677 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432677&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662265 164161552 CHEMBL2347756 ZINC95602894 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398157 Cc1cc2c(ccc3c2oc(cc3=O)-c2ccccc2)o1 InChI=1S/C18H12O3/c1-11-9-14-16(20-11)8-7-13-15(19)10-17(21-18(13)14)12-5-3-2-4-6-12/h2-10H,1H3 MTUMFLJDHUBKMO-UHFFFAOYSA-N 50113259 CHEMBL3601433 Cytochrome P450 1A1 Homo sapiens 430 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113259 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113259&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 12412902 104007608 CHEMBL3601433 ZINC26275426 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398158 Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2 PHJHYXAJAMTIKE-UHFFFAOYSA-N 50432672 CHEMBL2347912 Cytochrome P450 1A1 Homo sapiens 110 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432672 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432672&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662427 164161547 CHEMBL2347912 ZINC95601030 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398159 Cc1cc2c(cc(O)c3c2oc(cc3=O)-c2ccccc2)o1 InChI=1S/C18H12O4/c1-10-7-12-16(21-10)9-14(20)17-13(19)8-15(22-18(12)17)11-5-3-2-4-6-11/h2-9,20H,1H3 ATEBPIVIGFANOA-UHFFFAOYSA-N 50113260 CHEMBL3601434 Cytochrome P450 1A1 Homo sapiens 470 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113260 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113260&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184915 104007609 CHEMBL3601434 ZINC26278471 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398160 O=c1cc(oc2c3cccnc3ccc12)-c1ccccc1 InChI=1S/C18H11NO2/c20-16-11-17(12-5-2-1-3-6-12)21-18-13-7-4-10-19-15(13)9-8-14(16)18/h1-11H YNIIBMCFSBFPNP-UHFFFAOYSA-N 50113261 CHEMBL3601435 Cytochrome P450 1A1 Homo sapiens 40 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113261 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113261&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184916 104007610 CHEMBL3601435 ZINC26276326 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398161 O=c1cc(oc2c3OCOc3ccc12)-c1ccccc1 InChI=1S/C16H10O4/c17-12-8-14(10-4-2-1-3-5-10)20-15-11(12)6-7-13-16(15)19-9-18-13/h1-8H,9H2 GBOIYIBKDOOVMK-UHFFFAOYSA-N 50113262 CHEMBL3601436 Cytochrome P450 1A1 Homo sapiens 1230 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113262 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113262&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184917 104007611 CHEMBL3601436 ZINC26272936 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398162 O=c1cc(-c2ccccc2)c2ccc3OCC=Cc3c2o1 InChI=1S/C18H12O3/c19-17-11-15(12-5-2-1-3-6-12)13-8-9-16-14(18(13)21-17)7-4-10-20-16/h1-9,11H,10H2 ANLRONCIIBPOAX-UHFFFAOYSA-N 50113265 CHEMBL3601437 Cytochrome P450 1A1 Homo sapiens 25200 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113265 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113265&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184918 104007614 CHEMBL3601437 ZINC96300427 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398163 Cc1c(-c2ccccc2)c2ccc3OCC=Cc3c2oc1=O InChI=1S/C19H14O3/c1-12-17(13-6-3-2-4-7-13)15-9-10-16-14(8-5-11-21-16)18(15)22-19(12)20/h2-10H,11H2,1H3 VLTRARVGWBVWFI-UHFFFAOYSA-N 50113266 CHEMBL3601438 Cytochrome P450 1A1 Homo sapiens 18400 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113266 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113266&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184919 104007615 CHEMBL3601438 ZINC36144041 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398164 Cc1cc(=O)oc2c3C=CCOc3ccc12 InChI=1S/C13H10O3/c1-8-7-12(14)16-13-9(8)4-5-11-10(13)3-2-6-15-11/h2-5,7H,6H2,1H3 DITYIHNYZJISTQ-UHFFFAOYSA-N 50113267 CHEMBL3601439 Cytochrome P450 1A1 Homo sapiens 110000 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113267 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113267&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11206660 104007616 CHEMBL3601439 ZINC26276341 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398165 FC(F)(F)c1cc(=O)oc2c3C=CCOc3ccc12 InChI=1S/C13H7F3O3/c14-13(15,16)9-6-11(17)19-12-7(9)3-4-10-8(12)2-1-5-18-10/h1-4,6H,5H2 KFTQGCAPOXTSAY-UHFFFAOYSA-N 50113268 CHEMBL3601440 Cytochrome P450 1A1 Homo sapiens 60600 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113268 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113268&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 91755082 104007617 CHEMBL3601440 ZINC26256962 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398166 Cc1cc2c(ccc3c(cc(=O)oc23)-c2ccccc2)o1 InChI=1S/C18H12O3/c1-11-9-15-16(20-11)8-7-13-14(10-17(19)21-18(13)15)12-5-3-2-4-6-12/h2-10H,1H3 SKHRKSXWAXSFQB-UHFFFAOYSA-N 50113269 CHEMBL3601441 Cytochrome P450 1A1 Homo sapiens 12000 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113269 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113269&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184920 104007618 CHEMBL3601441 ZINC26272298 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398167 Cc1cc2c(ccc3c(-c4ccccc4)c(C)c(=O)oc23)o1 InChI=1S/C19H14O3/c1-11-10-15-16(21-11)9-8-14-17(13-6-4-3-5-7-13)12(2)19(20)22-18(14)15/h3-10H,1-2H3 BTBAJGJFDBJCFW-UHFFFAOYSA-N 50113271 CHEMBL3601508 Cytochrome P450 1A1 Homo sapiens 11600 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113271 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113271&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184965 104007620 CHEMBL3601508 ZINC26272949 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398168 Cc1cc2c(ccc3c(C)cc(=O)oc23)o1 InChI=1S/C13H10O3/c1-7-5-12(14)16-13-9(7)3-4-11-10(13)6-8(2)15-11/h3-6H,1-2H3 PFFGIQUVLUEURV-UHFFFAOYSA-N 50113272 CHEBI:82453::CHEMBL50703 Cytochrome P450 1A1 Homo sapiens 37900 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113272 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113272&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 61322 104007621 CHEMBL50703 C19405 ZINC13473654 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398169 Cc1cc2c(ccc3c(cc(=O)oc23)C(F)(F)F)o1 InChI=1S/C13H7F3O3/c1-6-4-8-10(18-6)3-2-7-9(13(14,15)16)5-11(17)19-12(7)8/h2-5H,1H3 KHCORNAUXGFUIC-UHFFFAOYSA-N 50113273 CHEMBL3601509 Cytochrome P450 1A1 Homo sapiens 60700 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113273 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113273&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184966 104007622 CHEMBL3601509 ZINC03923168 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398170 Cc1cc(=O)oc2c1ccc1ncccc21 InChI=1S/C13H9NO2/c1-8-7-12(15)16-13-9(8)4-5-11-10(13)3-2-6-14-11/h2-7H,1H3 ZBOZYJCZYHYHMH-UHFFFAOYSA-N 50113274 CHEMBL3601510 Cytochrome P450 1A1 Homo sapiens 101000 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113274 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113274&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184967 104007623 CHEMBL3601510 ZINC26291741 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50398171 O=c1cc(-c2ccccc2)c2ccc3OCOc3c2o1 InChI=1S/C16H10O4/c17-14-8-12(10-4-2-1-3-5-10)11-6-7-13-16(15(11)20-14)19-9-18-13/h1-8H,9H2 DIINFHPVARLJSL-UHFFFAOYSA-N 50113275 CHEMBL3601511 Cytochrome P450 1A1 Homo sapiens >200000 ChEMBL 10.1021/acs.jmedchem.5b00494 10.7270/Q2183895 26222195 Liu, J; Pham, PT; Skripnikova, EV; Zheng, S; Lovings, LJ; Wang, Y; Goyal, N; Bellow, SM; Mensah, LM; Chatters, AJ; Bratton, MR; Wiese, TE; Zhao, M; Wang, G; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50113275 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50113275&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 122184968 104007624 CHEMBL3601511 ZINC13473657 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50500997 Brc1ccc(cc1)\N=N\N1CCOCC1 InChI=1S/C10H12BrN3O/c11-9-1-3-10(4-2-9)12-13-14-5-7-15-8-6-14/h1-4H,5-8H2/b13-12+ OBFKJDUASYMKGA-OUKQBFOZSA-N 50179252 CHEMBL3815143 Cytochrome P450 1A1 Homo sapiens 63000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179252 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179252&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3419544 346549527 CHEMBL3815143 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50500998 Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N 23926 (E)-resveratrol::5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol::CHEMBL165::Resveratol::Stilbene, 2f::cid_445154::resveratrol::trans-resveratrol Cytochrome P450 1A1 Homo sapiens 34000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23926 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23926&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search STL 6JEM,7WAQ,4QOH,4QOJ,5NZL,1U0W,3MNQ,7K1C,2L98,8ABT,4DPN,2YDX,5CR1,7Q9O,3CKL,1Z1F,1SG0,4PP6,1CGZ,5J54,7CCU,7KD8,4JAZ,1DVS,7CCW,3FTS,5U90,5BTR,4QER,2JIZ,7VB8,4HDA,4Q93 445154 53785926 27881 CHEMBL165 DB02709 C03582 ZINC00006787 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50501008 OC(=O)c1ccc(cc1)\N=N\N1CCOCC1 InChI=1S/C11H13N3O3/c15-11(16)9-1-3-10(4-2-9)12-13-14-5-7-17-8-6-14/h1-4H,5-8H2,(H,15,16)/b13-12+ LYXNLRWQOCAEPG-OUKQBFOZSA-N 50179355 CHEMBL3814999 Cytochrome P450 1A1 Homo sapiens 167000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179355 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179355&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 799928 346549530 CHEMBL3814999 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50501009 CC(=O)c1ccc(cc1)\N=N\N1CCOCC1 InChI=1S/C12H15N3O2/c1-10(16)11-2-4-12(5-3-11)13-14-15-6-8-17-9-7-15/h2-5H,6-9H2,1H3/b14-13+ DTAVHDFCLLYDIF-BUHFOSPRSA-N 50179356 CHEMBL3815038 Cytochrome P450 1A1 Homo sapiens 82000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179356 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179356&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 127052689 346549531 CHEMBL3815038 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50501010 [O-][N+](=O)c1ccc(cc1)\N=N\N1CCOCC1 InChI=1S/C10H12N4O3/c15-14(16)10-3-1-9(2-4-10)11-12-13-5-7-17-8-6-13/h1-4H,5-8H2/b12-11+ KCLBHNXQRYEECM-VAWYXSNFSA-N 50179338 CHEMBL3814495 Cytochrome P450 1A1 Homo sapiens 115000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179338 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179338&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 280475 104064561 CHEMBL3814495 ZINC27183322 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50501011 COc1cc(cc(OC)c1OC)\N=N\N1CCOCC1 InChI=1S/C13H19N3O4/c1-17-11-8-10(9-12(18-2)13(11)19-3)14-15-16-4-6-20-7-5-16/h8-9H,4-7H2,1-3H3/b15-14+ IVZUBGWQAZOFCM-CCEZHUSRSA-N 50179290 CHEMBL3814750 Cytochrome P450 1A1 Homo sapiens 10000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179290 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179290&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 73774541 346549529 CHEMBL3814750 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50501012 C1CN(CCO1)\N=N\c1ccccc1 InChI=1S/C10H13N3O/c1-2-4-10(5-3-1)11-12-13-6-8-14-9-7-13/h1-5H,6-9H2/b12-11+ YEIJBNMGYCYMKI-VAWYXSNFSA-N 50179288 CHEMBL3814820 Cytochrome P450 1A1 Homo sapiens 120000 ChEMBL 10.1016/j.bmcl.2016.05.064 10.7270/Q2XG9T1M 27265259 Lee, D; Perez, P; Jackson, W; Chin, T; Galbreath, M; Fronczek, FR; Isovitsch, R; Iimoto, DS Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50179288 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50179288&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 282535 346549528 CHEMBL3814820 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593702 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N 26667 (2S)-5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one::(S)-5,7-dihydroxyflavanone::CHEMBL399910 Cytochrome P450 1A1 Homo sapiens 7906 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=26667 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=26667&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search KML 8A0R,7YJ8,7YJA 68071 57298379 28157 CHEMBL399910 C09827 ZINC00073693 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593704 Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 SBHXYTNGIZCORC-ZDUSSCGKSA-N 50325671 (2S)-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXY-2,3-DIHYDRO-4H-CHROMEN-4-ONE::(S)-2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-chroman-4-one::(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one::(S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one::5,7,3',4'-tetrahydroxyflavanone::5,7,3',4'-tetrahydroxyflavon::CHEMBL8996::ERIODICTYOL::eriodicryol::eryodictiol::hsp90_170 Cytochrome P450 1A1 Homo sapiens 10973 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325671 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325671&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search ERD 2NNL,7YJB 440735 117646992 28412 CHEMBL8996 C05631 ZINC00058117 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593705 Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 FTVWIRXFELQLPI-ZDUSSCGKSA-N 23419 (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one::CHEMBL9352::Naringenin Cytochrome P450 1A1 Homo sapiens 15167 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23419 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23419&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search NAR 4A87,2UXU,4DEU,7BUR,4D06,1CGK,2BRT,6MS8,1EYQ,7VF0,4EH3,6G8H,7VEZ,5WKS,5WKR,7YJ9,7YJ7 439246 50091683 17846 CHEMBL9352 DB03467 C00509 ZINC00156701 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593706 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N 50325672 5,7,4'-Trihydroxy-3'-methoxyflavanone::CHEMBL490170::HOMOERIODICTYOL Cytochrome P450 1A1 Homo sapiens 19109 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325672 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325672&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 73635 117646993 74960 CHEMBL490170 C09756 ZINC04098322 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593714 COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N 23418 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one::Hesperetin::Hesperitin Cytochrome P450 1A1 Homo sapiens 2786 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23418 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23418&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6JP 7POU,5JDC 72281 50091682 28230 DB01094 C01709 ZINC00039092 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593716 COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 HMUJXQRRKBLVOO-AWEZNQCLSA-N 50325673 5,7-dihydroxy-4'-methoxyflavanone::CHEMBL470266::ISOSAKUTANETIN::isosakuranetin::naringenin 4'-methyl ether Cytochrome P450 1A1 Homo sapiens 2196 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325673 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325673&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 160481 117646994 27552 CHEMBL470266 C05334 ZINC02146973 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593722 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N 7459 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one::CHEMBL151::Luteolin (27)::Luteolin (4)::acs.jmedchem.1c00409_ST.600::cid_5280445::luteolin::med.21724, Compound 3 Cytochrome P450 1A1 Homo sapiens 1249 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7459 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7459&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search LU2 4HKN,4QYA,6YA5,4DGN,5AUU,6M8A,4DEW,3SZ1,7D3B,7EBV,5II2,5NDF,4QXV 5280445 11108250 15864 CHEMBL151 5215 C01514 ZINC18185774 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593724 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 1191 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593729 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N 7462 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one::3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one::CHEMBL150::Kaempferol (18)::Kaempferol (Kmp)::cid_5280863::kaempferol Cytochrome P450 1A1 Homo sapiens 632 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7462 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7462&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search KMP 5AV2,4DET,5AUX,6M8B,5AV3,4REL,3QWH,1H1M,7VEJ,2C1Z 5280863 11108253 28499 CHEMBL150 DB01852 C05903 ZINC03869768 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593732 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N 7458 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one::5,7-dihydroxy-2-(4-hydroxyphenyl)-chromen-4-one::Apigenin::Apigenin (2)::Apigenin (3)::Apigenin (7)::Apigenin, 13::CHEMBL28::Naringenin, 18::US10278929, Apigenin::US11337935, Compound Apigenin::acs.jmedchem.1c00409_ST.789::cid_5280443::jm5b01461, Compound 90 Cytochrome P450 1A1 Homo sapiens 427 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7458 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7458&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search AGI 4HKK,4DGM,5I2H,5AUV,4DER,7D3A,3AMY,4WO0,3CF9,5UQT 5280443 11108249 18388 CHEMBL28 DB07352 4136 C01477 ZINC03871576 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593734 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N 7461 5,7-dihydroxy-2-phenyl-4H-chromen-4-one::5,7-dihydroxy-2-phenyl-chromen-4-one::5,7-dihydroxyflavone::CHEMBL117::chrysin::cid_5281607 Cytochrome P450 1A1 Homo sapiens 153 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7461 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7461&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 57D 4DES,3EBO,7D38 5281607 11108252 75095 CHEMBL117 C10028 ZINC03872070 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593735 COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N 23414 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one::Diosmetin::Diosmetin (25) Cytochrome P450 1A1 Homo sapiens 140 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23414 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23414&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search J8D 6M8D 5281612 50091678 4630 C10038 ZINC05733652 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593736 COc1ccc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 FPLMIPQZHHQWHN-UHFFFAOYSA-N 50325674 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one::CHEMBL226034::Tamarixetin (22)::tamarixetin Cytochrome P450 1A1 Homo sapiens 120 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325674 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325674&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5281699 117646995 67492 CHEMBL226034 C10188 ZINC06484604 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593737 COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N 50241084 3'-Methoxyapigenin::4',5,7-trihydroxy-3'-methoxyflavone::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one::CHEMBL214321::Chryseriol::Chrysoeriol::Chrysoeriol (26)::Luteolin 3'-methyl ether::cid_5280666 Cytochrome P450 1A1 Homo sapiens 95 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50241084 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50241084&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280666 104098587 16514 CHEMBL214321 C04293 ZINC00519621 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593738 COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N 50084978 3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one::CHEMBL40919::Kaempferide::Kaempferol 4'-methyl ether Cytochrome P450 1A1 Homo sapiens 88 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50084978 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50084978&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5281666 103984461 6099 CHEMBL40919 C10098 ZINC06411540 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593739 COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N 23415 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one::Acacetin::CHEMBL243664 Cytochrome P450 1A1 Homo sapiens 86 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23415 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23415&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280442 50091679 15335 CHEMBL243664 C01470 ZINC03871358 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593743 Oc1cc(O)c2c(c1)oc(-c1ccccc1)c(O)c2=O InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N 50049391 3,5,7-Trihydroxyflavone::3,5,7-triOH-flavone::3,5,7-trihydroxy-2-phenyl-4H-benzopyran-4-one::3,5,7-trihydroxy-2-phenyl-4H-chromen-4-one::CHEMBL309490::Galangin::Galangin (15)::Galangin (Gal)::cid_5281616::norizalpinin Cytochrome P450 1A1 Homo sapiens 77 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50049391 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50049391&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search KMC 8A0O 5281616 103979745 5262 CHEMBL309490 410 C10044 ZINC00120273 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50593744 COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N 23409 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one::CHEMBL379064::Isorhamnetin::Isorhamnetin (17) Cytochrome P450 1A1 Homo sapiens 56 ChEMBL 10.1016/j.bmc.2010.07.020 10.7270/Q2GB248D 20696580 Takemura, H; Itoh, T; Yamamoto, K; Sakakibara, H; Shimoi, K University of Shizuoka http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23409 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23409&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search IRH 7CBA,6M8C 5281654 50091673 6052 CHEMBL379064 C10084 ZINC00517261 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50607965 Oc1ccc(O)n1-c1ccc(O)cc1 InChI=1S/C10H9NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12-14H WGBKLFFLEDNIAC-UHFFFAOYSA-N 50330387 1H-pyrrolidine-1-(4'-hydroxyphenyl)-2,5-dione::CHEMBL1275863 Cytochrome P450 1A1 Homo sapiens 13500 ChEMBL 10.1016/j.ejmech.2010.07.055 10.7270/Q2862GPP 20813430 Rosales-Hernandez, MC; Mendieta-Wejebe, JE; Trujillo-Ferrara, JG; Correa-Basurto, J Instituto Politécnico Nacional http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50330387 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50330387&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 54428854 123109502 CHEMBL1275863 ZINC00545100 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50607966 OC(=O)CCC(=O)Nc1ccc(O)cc1 InChI=1S/C10H11NO4/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15) GTGJPSXOXNMQKV-UHFFFAOYSA-N 50330386 4-(4'-hydroxy-phenylamino)-4-oxo propanoic acid::CHEMBL1275862 Cytochrome P450 1A1 Homo sapiens 2250 ChEMBL 10.1016/j.ejmech.2010.07.055 10.7270/Q2862GPP 20813430 Rosales-Hernandez, MC; Mendieta-Wejebe, JE; Trujillo-Ferrara, JG; Correa-Basurto, J Instituto Politécnico Nacional http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50330386 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50330386&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 605610 123109501 CHEMBL1275862 ZINC05253278 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50607967 CC(=O)Nc1ccc(O)cc1 InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) RZVAJINKPMORJF-UHFFFAOYSA-N 26197 CHEMBL112::N-(4-hydroxyphenyl)acetamide::Norco::Paracetamol::US9333197, Acetaminophen::acetaminophen::phenol derivative, 11 Cytochrome P450 1A1 Homo sapiens 19100 ChEMBL 10.1016/j.ejmech.2010.07.055 10.7270/Q2862GPP 20813430 Rosales-Hernandez, MC; Mendieta-Wejebe, JE; Trujillo-Ferrara, JG; Correa-Basurto, J Instituto Politécnico Nacional http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=26197 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=26197&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search NNS 1TYL,1TYM,2DPZ,2OCU,3DJI 1983 56464634 46195 CHEMBL112 DB00316 5239 C06804 ZINC18274777 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50630358 CC(C)N(CCO)Cc1csc(n1)-c1cn(CC2CCOCC2)c2c(Cl)cccc12 InChI=1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3 VCUDJYYRRWZBSA-UHFFFAOYSA-N 50340099 2-(((2-(7-chloro-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-indol-3-yl)thiazol-4-yl)methyl)(isopropyl)amino)ethanol::CHEMBL1762808 Cytochrome P450 1A1 Homo sapiens 1400 ChEMBL 10.1016/j.bmcl.2011.02.023 10.7270/Q2NP24RP 21411321 Ratcliffe, P; Adam, JM; Baker, J; Bursi, R; Campbell, R; Clark, JK; Cottney, JE; Deehan, M; Easson, AM; Ecker, D; Edwards, D; Epemolu, O; Evans, L; Fields, R; Francis, S; Harradine, P; Jeremiah, F; Kiyoi, T; McArthur, D; Morrison, A; Passier, P; Pick, J; Schnabel, PG; Schulz, J; Steinbrede, H; Walker, G; Westwood, P; Wishart, G; de Haes, JU Merck Research Laboratories http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50340099 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50340099&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11453673 131343035 CHEMBL1762808 ZINC71318879 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640483 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N 7461 5,7-dihydroxy-2-phenyl-4H-chromen-4-one::5,7-dihydroxy-2-phenyl-chromen-4-one::5,7-dihydroxyflavone::CHEMBL117::chrysin::cid_5281607 Cytochrome P450 1A1 Homo sapiens 42 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7461 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7461&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 57D 4DES,3EBO,7D38 5281607 11108252 75095 CHEMBL117 C10028 ZINC03872070 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640484 Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N 7458 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one::5,7-dihydroxy-2-(4-hydroxyphenyl)-chromen-4-one::Apigenin::Apigenin (2)::Apigenin (3)::Apigenin (7)::Apigenin, 13::CHEMBL28::Naringenin, 18::US10278929, Apigenin::US11337935, Compound Apigenin::acs.jmedchem.1c00409_ST.789::cid_5280443::jm5b01461, Compound 90 Cytochrome P450 1A1 Homo sapiens 390 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7458 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7458&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search AGI 4HKK,4DGM,5I2H,5AUV,4DER,7D3A,3AMY,4WO0,3CF9,5UQT 5280443 11108249 18388 CHEMBL28 DB07352 4136 C01477 ZINC03871576 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640485 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N 7459 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one::CHEMBL151::Luteolin (27)::Luteolin (4)::acs.jmedchem.1c00409_ST.600::cid_5280445::luteolin::med.21724, Compound 3 Cytochrome P450 1A1 Homo sapiens 890 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7459 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7459&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search LU2 4HKN,4QYA,6YA5,4DGN,5AUU,6M8A,4DEW,3SZ1,7D3B,7EBV,5II2,5NDF,4QXV 5280445 11108250 15864 CHEMBL151 5215 C01514 ZINC18185774 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640486 Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H FXNFHKRTJBSTCS-UHFFFAOYSA-N 50009001 5,6,7-Trihydroxyflavone::5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one::Baicalein::Baicalein, 14::Baicalein, 8::CHEMBL8260::US10252984, Table 2.33 Cytochrome P450 1A1 Homo sapiens 1220 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50009001 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50009001&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3WL 7XAX,6M2N,8A0Q,4X2A 5281605 103922066 2979 CHEMBL8260 5144 C10023 ZINC03871633 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640487 Oc1ccc(cc1)-c1cc(=O)c2c(O)c(O)c(O)cc2o1 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H JVXZRQGOGOXCEC-UHFFFAOYSA-N 23411 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one::Scutel-larei::Scutellarein::Scutellarein (2)::Scutellarein (28)::US10252984, Table 2.2 Cytochrome P450 1A1 Homo sapiens 1640 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23411 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23411&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5281697 50091675 9062 C10184 ZINC05842416 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640488 COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N 23415 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one::Acacetin::CHEMBL243664 Cytochrome P450 1A1 Homo sapiens 45 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23415 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23415&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280442 50091679 15335 CHEMBL243664 C01470 ZINC03871358 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640489 COc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N 23414 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one::Diosmetin::Diosmetin (25) Cytochrome P450 1A1 Homo sapiens 89 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23414 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23414&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search J8D 6M8D 5281612 50091678 4630 C10038 ZINC05733652 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640490 COc1ccc(cc1O)-c1cc(=O)c2c(O)c(OC)c(OC)cc2o1 InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 KLAOKWJLUQKWIF-UHFFFAOYSA-N 50344054 3',5-dihydroxy-4',6,7-trimethoxy flavone::6-methoxyluteolin-4',7-dimethyl ether::CHEMBL487402::eupatorin Cytochrome P450 1A1 Homo sapiens 210 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50344054 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50344054&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 97214 131346990 CHEMBL487402 ZINC00001412 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640491 COc1ccc(cc1O)-c1cc(=O)c2c(OC)c(OC)c(OC)cc2o1 InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 LYLDPYNWDVVPIQ-UHFFFAOYSA-N 50134461 2-(3-Hydroxy-4-methoxy-phenyl)-5,6,7-trimethoxy-chromen-4-one::CHEMBL124885::eupatorin-5-methylether Cytochrome P450 1A1 Homo sapiens 630 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50134461 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50134461&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 7020615 104025030 CHEMBL124885 ZINC02566088 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640492 COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)cc1 InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 JPMYFOBNRRGFNO-UHFFFAOYSA-N 50187658 4',5-dihydroxy-7-methoxy flavone::4',5-dihydroxy-7-methoxyflavone::5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one::7-O-methylapigenin::CHEMBL210635::Gonkwanin::genkwanin Cytochrome P450 1A1 Homo sapiens >2340 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50187658 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50187658&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5281617 104071529 75718 CHEMBL210635 C10046 ZINC05732375 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640493 COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1 InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 IMEYGBIXGJLUIS-UHFFFAOYSA-N 50025321 2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one::5,3',4'-Trihydroxy-6,7-dimethoxyflavone::CHEMBL72637::Cirsiliol Cytochrome P450 1A1 Homo sapiens >800 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50025321 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50025321&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 160237 103935202 CHEMBL72637 C10033 ZINC04098510 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640494 Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N 7462 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one::3,5,7-trihydroxy-2-(4-hydroxyphenyl)-chromen-4-one::CHEMBL150::Kaempferol (18)::Kaempferol (Kmp)::cid_5280863::kaempferol Cytochrome P450 1A1 Homo sapiens 750 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7462 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7462&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search KMP 5AV2,4DET,5AUX,6M8B,5AV3,4REL,3QWH,1H1M,7VEJ,2C1Z 5280863 11108253 28499 CHEMBL150 DB01852 C05903 ZINC03869768 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640495 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 660 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50640496 Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N 15236 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one::3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one::CHEMBL164::Cannabiscetin::Myricetin::Myricetin (20)::Myricetin (Myr)::cid_5281672 Cytochrome P450 1A1 Homo sapiens 370 ChEMBL 10.1016/j.bmc.2011.03.042 10.7270/Q2V69JXK 21482471 Androutsopoulos, VP; Papakyriakou, A; Vourloumis, D; Spandidos, DA University of Crete http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=15236 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=15236&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search MYC 3HBF,7DPP,2IOD,5YUN,6M88,5HXC,7B3E,1E90,4GQR,7ELW,5XI1,6TTC,3C1T,2O63,7E49 5281672 46515543 18152 CHEMBL164 DB02375 C10107 ZINC03874317 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50719075 CCN(C1CCN(CC[C@H](C2CCN(CC2)S(C)(=O)=O)c2cc(F)cc(F)c2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1 QOSMEMHKXNNIGG-SSEXGKCCSA-N 50364743 CHEMBL1951914 Cytochrome P450 1A1 Homo sapiens >50000 ChEMBL 10.1016/j.bmcl.2011.12.117 10.7270/Q25H7GQ6 22266038 Cumming, JG; Tucker, H; Oldfield, J; Fielding, C; Highton, A; Faull, A; Wild, M; Brown, D; Wells, S; Shaw, J AstraZeneca http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50364743 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50364743&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11614352 136968805 CHEMBL1951914 ZINC43101474 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738576 COc1cc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2cc1OC InChI=1S/C20H17N3O3/c1-25-16-9-13-15(10-17(16)26-2)22-19-18-12(7-8-23(19)20(13)24)11-5-3-4-6-14(11)21-18/h3-6,9-10,21H,7-8H2,1-2H3 SXNKSFFHUZYVSN-UHFFFAOYSA-N 50131041 2,3-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL315422 Cytochrome P450 1A1 Homo sapiens 1580 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131041 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131041&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 15559184 104022283 CHEMBL315422 ZINC13536403 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738577 O=c1n2CCc3c([nH]c4ccccc34)-c2nc2ccccc12 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 ACVGWSKVRYFWRP-UHFFFAOYSA-N 50131046 8,13-Dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL85139::cid_65752::rutaecarpine Cytochrome P450 1A1 Homo sapiens 260 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131046 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131046&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 65752 104022288 CHEMBL85139 C09238 ZINC00898237 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738578 COc1ccc2c(c1)nc1-c3[nH]c4ccccc4c3CCn1c2=O InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3 JDYVBLKLNUFKBD-UHFFFAOYSA-N 50131043 2-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::2-methoxyruteacaprine::CHEMBL312248 Cytochrome P450 1A1 Homo sapiens 850 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131043 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131043&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11109908 104022285 CHEMBL312248 ZINC13536390 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738585 COc1ccc2c3CCn4c(nc5ccccc5c4=O)-c3[nH]c2c1 InChI=1S/C19H15N3O2/c1-24-11-6-7-12-13-8-9-22-18(17(13)20-16(12)10-11)21-15-5-3-2-4-14(15)19(22)23/h2-7,10,20H,8-9H2,1H3 POMASUJAYQAJQZ-UHFFFAOYSA-N 50131049 11-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL312149 Cytochrome P450 1A1 Homo sapiens 2000 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131049 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131049&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 378228 104022291 CHEMBL312149 ZINC01637609 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738586 Clc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1 InChI=1S/C18H12ClN3O/c19-10-5-6-15-13(9-10)18(23)22-8-7-12-11-3-1-2-4-14(11)20-16(12)17(22)21-15/h1-6,9,20H,7-8H2 PXJKYEMXHIFINY-UHFFFAOYSA-N 50131040 3-Chloro-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::3-Chlororutaecarpine::CHEMBL85106 Cytochrome P450 1A1 Homo sapiens 1920 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131040 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131040&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9973392 104022282 CHEMBL85106 ZINC13536412 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738590 Clc1ccc2c(c1)nc1-c3[nH]c4ccccc4c3CCn1c2=O InChI=1S/C18H12ClN3O/c19-10-5-6-13-15(9-10)21-17-16-12(7-8-22(17)18(13)23)11-3-1-2-4-14(11)20-16/h1-6,9,20H,7-8H2 MOCSLOZYIMTBSL-UHFFFAOYSA-N 50131045 2-Chloro-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::2-Chlororutaecarpine::CHEMBL86078 Cytochrome P450 1A1 Homo sapiens 1200 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131045 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131045&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10426244 104022287 CHEMBL86078 ZINC13536409 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738594 C[n+]1c2-c3[nH]c4ccccc4c3CCn2c(=O)c2ccccc12 InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1 VXHNSVKJHXSKKM-UHFFFAOYSA-O 50131047 14-Methyl-5-oxo-5,7,8,13-tetrahydro-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium::CHEMBL81923::dehydroevidiamine::dehydroevodiamine::dehydroevodiamine chloride::dehydroevodiamine hydrochloride Cytochrome P450 1A1 Homo sapiens 18050 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131047 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131047&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 156372 104022289 CHEMBL81923 ZINC13434330 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738597 COc1cc(OC)c2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1 InChI=1S/C20H17N3O3/c1-25-11-9-14-17(16(10-11)26-2)22-19-18-13(7-8-23(19)20(14)24)12-5-3-4-6-15(12)21-18/h3-6,9-10,21H,7-8H2,1-2H3 RNAOBSOFOJMVER-UHFFFAOYSA-N 50131052 1,3-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL314445 Cytochrome P450 1A1 Homo sapiens 420 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44319159 104022294 CHEMBL314445 ZINC13536400 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738606 COc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1OC InChI=1S/C20H17N3O3/c1-25-15-8-7-14-16(18(15)26-2)20(24)23-10-9-12-11-5-3-4-6-13(11)21-17(12)19(23)22-14/h3-8,21H,9-10H2,1-2H3 GOTQXTBYAQVBOG-UHFFFAOYSA-N 50131055 3,4-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL86022 Cytochrome P450 1A1 Homo sapiens 870 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131055 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131055&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44319156 104022297 CHEMBL86022 ZINC13536406 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738607 COc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1 InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3 JNHSRGXMKPJTEV-UHFFFAOYSA-N 50131053 10-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::10-Methoxylrutaecarpine::CHEMBL85826::cid_378227 Cytochrome P450 1A1 Homo sapiens 1780 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131053 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131053&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 378227 104022295 CHEMBL85826 ZINC00784580 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738624 COc1ccc2c(nc3-c4[nH]c5ccccc5c4CCn3c2=O)c1OC InChI=1S/C20H17N3O3/c1-25-15-8-7-13-16(18(15)26-2)22-19-17-12(9-10-23(19)20(13)24)11-5-3-4-6-14(11)21-17/h3-8,21H,9-10H2,1-2H3 QZAPJPSJZSHXDR-UHFFFAOYSA-N 50131054 1,2-Dimethoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL85740 Cytochrome P450 1A1 Homo sapiens 970 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131054 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131054&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44319169 104022296 CHEMBL85740 ZINC13536397 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738626 O=c1c2ccccc2[nH]c2c3nc4ccccc4c3ccn12 InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,20H YSBDHHSWPXFVSR-UHFFFAOYSA-N 50131044 13H-Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL413956 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131044 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131044&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 148756 104022286 CHEMBL413956 ZINC26575690 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738635 CN1[C@@H]2N(CCc3c2[nH]c2ccccc32)C(=O)c2ccccc12 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m1/s1 TXDUTHBFYKGSAH-GOSISDBHSA-N 50366821 EVODIAMINE Cytochrome P450 1A1 Homo sapiens 24560 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50366821 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50366821&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6971167 160845923 ZINC02031813 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738638 COc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1 InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)19(23)22-9-8-13-12-4-2-3-5-15(12)20-17(13)18(22)21-16/h2-7,10,20H,8-9H2,1H3 KFECAAIEDLDQPJ-UHFFFAOYSA-N 50131051 3-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL312848 Cytochrome P450 1A1 Homo sapiens 1280 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131051 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131051&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44318917 104022293 CHEMBL312848 ZINC13536394 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738640 Brc1ccc2nc3-c4[nH]c5ccccc5c4CCn3c(=O)c2c1 InChI=1S/C18H12BrN3O/c19-10-5-6-15-13(9-10)18(23)22-8-7-12-11-3-1-2-4-14(11)20-16(12)17(22)21-15/h1-6,9,20H,7-8H2 JYRZNTDXOMXNIW-UHFFFAOYSA-N 50131042 3-Bromo-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL85960 Cytochrome P450 1A1 Homo sapiens 2470 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131042 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131042&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 15549947 104022284 CHEMBL85960 ZINC13536415 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50738641 COc1cccc2c1nc1-c3[nH]c4ccccc4c3CCn1c2=O InChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3 HUQHSJJIKVPMHA-UHFFFAOYSA-N 50131050 1-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::CHEMBL314132 Cytochrome P450 1A1 Homo sapiens 450 ChEMBL 10.1016/s0960-894x(03)00469-4 10.7270/Q2805341 12852960 Don, MJ; Lewis, DF; Wang, SY; Tsai, MW; Ueng, YF National Research Institute of Chinese Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131050 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131050&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5319487 104022292 CHEMBL314132 ZINC13536387 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852099 COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N 50084978 3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one::CHEMBL40919::Kaempferide::Kaempferol 4'-methyl ether Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50084978 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50084978&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5281666 103984461 6099 CHEMBL40919 C10098 ZINC06411540 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852105 COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N 23415 5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one::Acacetin::CHEMBL243664 Cytochrome P450 1A1 Homo sapiens 80 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23415 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23415&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280442 50091679 15335 CHEMBL243664 C01470 ZINC03871358 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852107 COc1cc(OC)cc(\C=C/c2cccs2)c1 InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5- URRYDXXEGGXDQJ-WAYWQWQTSA-N 50134367 2-[(Z)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene::2-[2-(3,5-dimethoxy-phenyl)-vinyl]-thiophene::CHEMBL122532 Cytochrome P450 1A1 Homo sapiens 61 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50134367 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50134367&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44347296 104024987 CHEMBL122532 ZINC13553966 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852108 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852111 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N 50325672 5,7,4'-Trihydroxy-3'-methoxyflavanone::CHEMBL490170::HOMOERIODICTYOL Cytochrome P450 1A1 Homo sapiens >4000 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325672 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325672&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 73635 117646993 74960 CHEMBL490170 C09756 ZINC04098322 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852117 c1cc2ccc3cccc4ccc(c1)c2c34 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N 50214608 CHEMBL279564::pyrene Cytochrome P450 1A1 Homo sapiens 41 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50214608 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50214608&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8P0 5VH0 31423 104089583 51672 CHEMBL279564 C14335 ZINC01758808 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50852124 CC#Cc1ccc2c(ccc3ccccc23)c1 InChI=1S/C17H12/c1-2-5-13-8-11-17-15(12-13)10-9-14-6-3-4-7-16(14)17/h3-4,6-12H,1H3 HLIAEOKZFZFZNK-UHFFFAOYSA-N 50214612 2-(1-propynyl)phenanthrene::CHEMBL253346 Cytochrome P450 1A1 Homo sapiens 150 ChEMBL 10.1016/j.bmc.2007.05.046 10.7270/Q20R9Q7F 17544277 Bruno, RD; Njar, VC University of Maryland http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50214612 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50214612&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10059170 104089587 CHEMBL253346 ZINC36088235 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50874337 CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1 XFZDFYYRUDDKBS-HZPDHXFCSA-N 50271143 (3R,4R)-(-)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate::CHEMBL529220 Cytochrome P450 1A1 Homo sapiens 38000 ChEMBL 10.1021/np800098f 10.7270/Q2ZS2XF0 18462007 Endringer, DC; Guimaraes, KG; Kondratyuk, TP; Pezzuto, JM; Braga, FC Universidade Federal de Minas Gerais http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50271143 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50271143&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 24796588 104116103 66698 CHEMBL529220 ZINC42922326 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951621 COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1 InChI=1S/C17H18O2S/c1-18-15-9-8-14(17(12-15)19-2)7-4-13-5-10-16(20-3)11-6-13/h4-12H,1-3H3/b7-4+ SHXSOEOUJIGBKF-QPJJXVBHSA-N 50390432 CHEMBL2071347 Cytochrome P450 1A1 Homo sapiens 2400 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390432 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390432&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553582 160869515 CHEMBL2071347 ZINC84688410 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951622 COc1ccc(OC)c(\C=C\c2ccc(SC)cc2)c1 InChI=1S/C17H18O2S/c1-18-15-8-11-17(19-2)14(12-15)7-4-13-5-9-16(20-3)10-6-13/h4-12H,1-3H3/b7-4+ QGHWGMTYOWUALR-QPJJXVBHSA-N 50390433 CHEMBL2071348 Cytochrome P450 1A1 Homo sapiens 3800 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390433 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390433&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553583 160869516 CHEMBL2071348 ZINC84703778 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951623 COc1cc(OC)cc(\C=C\c2ccc(SC)cc2)c1 InChI=1S/C17H18O2S/c1-18-15-10-14(11-16(12-15)19-2)5-4-13-6-8-17(20-3)9-7-13/h4-12H,1-3H3/b5-4+ JTIBLQQIMZLSDG-SNAWJCMRSA-N 50390434 CHEMBL2071349 Cytochrome P450 1A1 Homo sapiens 1400 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390434 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390434&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 70682594 160869517 CHEMBL2071349 ZINC84688411 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951624 COc1ccc(\C=C\c2ccc(SC)cc2)c(OC)c1OC InChI=1S/C18H20O3S/c1-19-16-12-9-14(17(20-2)18(16)21-3)8-5-13-6-10-15(22-4)11-7-13/h5-12H,1-4H3/b8-5+ KWNLJTCSUYYMAB-VMPITWQZSA-N 50390435 CHEMBL2071350 Cytochrome P450 1A1 Homo sapiens 900 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390435 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390435&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553584 160869518 CHEMBL2071350 ZINC84688052 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951625 COc1cc(OC)c(\C=C\c2ccc(SC)cc2)cc1OC InChI=1S/C18H20O3S/c1-19-16-12-18(21-3)17(20-2)11-14(16)8-5-13-6-9-15(22-4)10-7-13/h5-12H,1-4H3/b8-5+ DORXQBONJLBEDF-VMPITWQZSA-N 50390436 CHEMBL2071351 Cytochrome P450 1A1 Homo sapiens 800 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390436 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390436&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553585 160869519 CHEMBL2071351 ZINC84703697 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951626 COc1cc(OC)c(\C=C\c2ccc(SC)cc2)c(OC)c1 InChI=1S/C18H20O3S/c1-19-14-11-17(20-2)16(18(12-14)21-3)10-7-13-5-8-15(22-4)9-6-13/h5-12H,1-4H3/b10-7+ DJYDKBJJZKBFLB-JXMROGBWSA-N 50390437 CHEMBL2071352 Cytochrome P450 1A1 Homo sapiens 400 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390437 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390437&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553586 160869520 CHEMBL2071352 ZINC84706335 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951627 COc1cc(\C=C\c2ccc(SC)cc2)cc(OC)c1OC InChI=1S/C18H20O3S/c1-19-16-11-14(12-17(20-2)18(16)21-3)6-5-13-7-9-15(22-4)10-8-13/h5-12H,1-4H3/b6-5+ MBPCWAWSQVINQF-AATRIKPKSA-N 50390431 CHEMBL74189 Cytochrome P450 1A1 Homo sapiens 3600 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390431 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390431&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6296346 160869514 CHEMBL74189 ZINC06403529 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951628 CSc1ccc(\C=C\c2ccccc2Cl)cc1 InChI=1S/C15H13ClS/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3/b9-6+ SJHQDZJOSGZGGT-RMKNXTFCSA-N 50390438 CHEMBL2071353 Cytochrome P450 1A1 Homo sapiens 1000 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390438 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390438&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 66553587 160869521 CHEMBL2071353 ZINC84706338 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951631 COc1cccc(\C=C\c2ccc(SC)cc2)c1 InChI=1S/C16H16OS/c1-17-15-5-3-4-14(12-15)7-6-13-8-10-16(18-2)11-9-13/h3-12H,1-2H3/b7-6+ JTXKNDUHHPCMOX-VOTSOKGWSA-N 50390428 CHEMBL2071344 Cytochrome P450 1A1 Homo sapiens 1100 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390428 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390428&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 70695190 160869511 CHEMBL2071344 ZINC84688409 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951632 COc1ccc(\C=C\c2ccc(SC)cc2)cc1 InChI=1S/C16H16OS/c1-17-15-9-5-13(6-10-15)3-4-14-7-11-16(18-2)12-8-14/h3-12H,1-2H3/b4-3+ IMVIEOQAHQYFHO-ONEGZZNKSA-N 50390429 CHEMBL2071345 Cytochrome P450 1A1 Homo sapiens 28000 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390429 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390429&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 70695191 160869512 CHEMBL2071345 ZINC84672260 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951633 COc1ccccc1\C=C\c1ccc(SC)cc1 InChI=1S/C16H16OS/c1-17-16-6-4-3-5-14(16)10-7-13-8-11-15(18-2)12-9-13/h3-12H,1-2H3/b10-7+ XXFATDVGBODBIF-JXMROGBWSA-N 50390427 CHEMBL2071343 Cytochrome P450 1A1 Homo sapiens 1000 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390427 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390427&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 70682593 160869510 CHEMBL2071343 ZINC84688408 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50951634 COc1cccc(\C=C\c2ccc(SC)cc2)c1OC InChI=1S/C17H18O2S/c1-18-16-6-4-5-14(17(16)19-2)10-7-13-8-11-15(20-3)12-9-13/h4-12H,1-3H3/b10-7+ RZSNGJCRQYZADQ-JXMROGBWSA-N 50390430 CHEMBL2071346 Cytochrome P450 1A1 Homo sapiens 1800 ChEMBL 10.1016/j.bmc.2012.07.012 10.7270/Q251408M 22863525 Mikstacka, R; Rimando, AM; Dutkiewicz, Z; Stefanski, T; Sobiak, S Poznan University of Medical Sciences http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50390430 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50390430&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 70697234 160869513 CHEMBL2071346 ZINC84687884 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51024402 O=C(O[C@H]([C@@H](Cn1ccnn1)c1ccccc1)c1ccccc1)c1ccccc1 InChI=1S/C24H21N3O2/c28-24(21-14-8-3-9-15-21)29-23(20-12-6-2-7-13-20)22(18-27-17-16-25-26-27)19-10-4-1-5-11-19/h1-17,22-23H,18H2/t22-,23-/m0/s1 AGEXGCQZPJCKJO-GOTSBHOMSA-N 50360380 CHEMBL1933693 Cytochrome P450 1A1 Homo sapiens 30902.95 ChEMBL 10.1016/j.bmcl.2011.10.039 10.7270/Q2PV6KS2 22079757 McNulty, J; Nair, JJ; Vurgun, N; Difrancesco, BR; Brown, CE; Tsoi, B; Crankshaw, DJ; Holloway, AC McMaster University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50360380 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50360380&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 57391581 136964442 CHEMBL1933693 ZINC73223391 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51024403 O=C(C(Cn1ccnn1)c1ccccc1)c1ccccc1 InChI=1S/C17H15N3O/c21-17(15-9-5-2-6-10-15)16(13-20-12-11-18-19-20)14-7-3-1-4-8-14/h1-12,16H,13H2 WWORACPMEHPZQP-UHFFFAOYSA-N 50360379 CHEMBL1933692 Cytochrome P450 1A1 Homo sapiens 5370.32 ChEMBL 10.1016/j.bmcl.2011.10.039 10.7270/Q2PV6KS2 22079757 McNulty, J; Nair, JJ; Vurgun, N; Difrancesco, BR; Brown, CE; Tsoi, B; Crankshaw, DJ; Holloway, AC McMaster University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50360379 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50360379&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 57398582 136964441 CHEMBL1933692 ZINC82158398 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51020926 CC#Cc1ccc(cc1)-c1ccccc1 InChI=1S/C15H12/c1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-5,7-12H,1H3 IWCMDTYRWZFWNU-UHFFFAOYSA-N 50418082 CHEMBL1743360 Cytochrome P450 1A1 Homo sapiens 220 ChEMBL 10.2174/138920005774330639 10.7270/Q2VQ33X3 16248836 Fontana, E; Dansette, PM; Poli, SM F. Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50418082 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50418082&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 12136078 163367106 CHEMBL1743360 ZINC71340692 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51020927 COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1OC InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+ WHKSEHKYYXHCTA-ONEGZZNKSA-N 50247221 5-(3,4-dimethoxystyryl)benzene-1,3-diol::CHEMBL473518 Cytochrome P450 1A1 Homo sapiens 90 ChEMBL 10.2174/138920005774330639 10.7270/Q2VQ33X3 16248836 Fontana, E; Dansette, PM; Poli, SM F. Hoffmann-La Roche Inc http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50247221 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50247221&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44563762 104102347 CHEMBL473518 ZINC40898987 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51070342 CCC(CC)(Nc1nc(NC)nc(n1)-n1cncn1)C#N InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20) AQTLNSKLZWRJEV-UHFFFAOYSA-N 50437204 CHEMBL2402509 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmcl.2013.05.099 10.7270/Q23N24ST 23806553 Gewald, R; Grunwald, C; Egerland, U BioCrea GmbH http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50437204 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50437204&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1S1 4KP6 71598545 175449521 CHEMBL2402509 ZINC95921183 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060435 Oc1cc(oc2cccc(=O)c12)-c1cccc(OCC#C)c1 InChI=1S/C18H12O4/c1-2-9-21-13-6-3-5-12(10-13)17-11-15(20)18-14(19)7-4-8-16(18)22-17/h1,3-8,10-11,20H,9H2 PJYJHOUXXZHZQT-UHFFFAOYSA-N 50432670 CHEMBL2347914 Cytochrome P450 1A1 Homo sapiens 130 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432670 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432670&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662429 164161545 CHEMBL2347914 ZINC95602960 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060446 O=c1cc(oc2ccc3ccccc3c12)-c1ccc(OCC#C)cc1 InChI=1S/C22H14O3/c1-2-13-24-17-10-7-16(8-11-17)21-14-19(23)22-18-6-4-3-5-15(18)9-12-20(22)25-21/h1,3-12,14H,13H2 CYHJPHKHAHUWCF-UHFFFAOYSA-N 50432680 CHEMBL2347919 Cytochrome P450 1A1 Homo sapiens 41 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432680 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432680&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71720169 164161555 CHEMBL2347919 ZINC95605314 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060447 Oc1cccc2oc(cc(=O)c12)-c1ccccc1 InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H IYBLVRRCNVHZQJ-UHFFFAOYSA-N 50049385 5-Hydroxy-2-phenyl-chromen-4-one::5-Hydroxyflavone::5-hydroxy-2-phenyl-4H-chromen-4-one::5-hydroxy-flavone::CHEMBL16807::NSC-26745 Cytochrome P450 1A1 Homo sapiens 4030 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50049385 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50049385&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 68112 103979739 CHEMBL16807 ZINC00057676 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060448 Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1 InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2 PHJHYXAJAMTIKE-UHFFFAOYSA-N 50432672 CHEMBL2347912 Cytochrome P450 1A1 Homo sapiens 110 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432672 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432672&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662427 164161547 CHEMBL2347912 ZINC95601030 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060449 Oc1cc(OCC#C)cc2oc(cc(=O)c12)-c1ccccc1 InChI=1S/C18H12O4/c1-2-8-21-13-9-14(19)18-15(20)11-16(22-17(18)10-13)12-6-4-3-5-7-12/h1,3-7,9-11,19H,8H2 MAFTZLXVWCETJT-UHFFFAOYSA-N 50432673 CHEMBL2347911 Cytochrome P450 1A1 Homo sapiens 350 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432673 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432673&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662269 164161548 CHEMBL2347911 ZINC95605295 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060450 O=c1cc(oc2c3C=CCOc3ccc12)-c1ccccc1 InChI=1S/C18H12O3/c19-15-11-17(12-5-2-1-3-6-12)21-18-13(15)8-9-16-14(18)7-4-10-20-16/h1-9,11H,10H2 JLXMVSQXHQXVQK-UHFFFAOYSA-N 50432677 CHEMBL2347756 Cytochrome P450 1A1 Homo sapiens 270 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432677 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432677&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662265 164161552 CHEMBL2347756 ZINC95602894 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060451 O=c1cc(oc2ccc3OCC=Cc3c12)-c1ccccc1 InChI=1S/C18H12O3/c19-14-11-17(12-5-2-1-3-6-12)21-16-9-8-15-13(18(14)16)7-4-10-20-15/h1-9,11H,10H2 MLKMZXXASLGEPG-UHFFFAOYSA-N 50432678 CHEMBL2347755 Cytochrome P450 1A1 Homo sapiens 150 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432678 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432678&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662264 164161553 CHEMBL2347755 ZINC95603494 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060452 O=c1cc(oc2ccc3C=CCOc3c12)-c1ccccc1 InChI=1S/C18H12O3/c19-14-11-16(12-5-2-1-3-6-12)21-15-9-8-13-7-4-10-20-18(13)17(14)15/h1-9,11H,10H2 SGCHHBNZVHGDCN-UHFFFAOYSA-N 50432679 CHEMBL2347754 Cytochrome P450 1A1 Homo sapiens 320 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50432679 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50432679&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71662263 164161554 CHEMBL2347754 ZINC95602554 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060453 O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1 InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H OUGIDAPQYNCXRA-UHFFFAOYSA-N 50028963 3-Phenyl-1H-naphtho[2,1-b]pyran-1-one::3-Phenyl-benzo[f]chromen-1-one::3-phenyl-1H-benzo[f]chromen-1-one::CHEMBL26260::beta -naphthoflavone::beta-naphthoflavone Cytochrome P450 1A1 Homo sapiens 54 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50028963 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50028963&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 2361 103938104 CHEMBL26260 DB06732 ZINC00057645 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060454 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 43 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51060455 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N 7461 5,7-dihydroxy-2-phenyl-4H-chromen-4-one::5,7-dihydroxy-2-phenyl-chromen-4-one::5,7-dihydroxyflavone::CHEMBL117::chrysin::cid_5281607 Cytochrome P450 1A1 Homo sapiens 1290 ChEMBL 10.1021/jm4003654 10.7270/Q2CN758W 23600958 Liu, J; Taylor, SF; Dupart, PS; Arnold, CL; Sridhar, J; Jiang, Q; Wang, Y; Skripnikova, EV; Zhao, M; Foroozesh, M Xavier University of Louisiana http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7461 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7461&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 57D 4DES,3EBO,7D38 5281607 11108252 75095 CHEMBL117 C10028 ZINC03872070 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734069 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 18 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734075 COc1ccc(cc1)C(=O)\C=C\c1cccnc1 InChI=1S/C15H13NO2/c1-18-14-7-5-13(6-8-14)15(17)9-4-12-3-2-10-16-11-12/h2-11H,1H3/b9-4+ WPXOTBIFJKUITB-RUDMXATFSA-N 50236941 CHEMBL4074953 Cytochrome P450 1A1 Homo sapiens 3600 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236941 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236941&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5717022 385213594 CHEMBL4074953 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734076 O=C(\C=C\c1cccnc1)c1cccc2ccccc12 InChI=1S/C18H13NO/c20-18(11-10-14-5-4-12-19-13-14)17-9-3-7-15-6-1-2-8-16(15)17/h1-13H/b11-10+ PGWOBCNTPPHTAD-ZHACJKMWSA-N 50237132 CHEMBL4071959 Cytochrome P450 1A1 Homo sapiens 958 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237132 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237132&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 40700807 385213745 CHEMBL4071959 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734077 O=C(\C=C\c1cccnc1)c1cc2ccccc2c2ccccc12 InChI=1S/C22H15NO/c24-22(12-11-16-6-5-13-23-15-16)21-14-17-7-1-2-8-18(17)19-9-3-4-10-20(19)21/h1-15H/b12-11+ JXPWZELWNJXWIG-VAWYXSNFSA-N 50237137 CHEMBL4098125 Cytochrome P450 1A1 Homo sapiens 58 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237137 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237137&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491075 385213750 CHEMBL4098125 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734086 COc1cc(\C=C\C(=O)c2cccnc2)cc(OC)c1OC InChI=1S/C17H17NO4/c1-20-15-9-12(10-16(21-2)17(15)22-3)6-7-14(19)13-5-4-8-18-11-13/h4-11H,1-3H3/b7-6+ BPKUGYQIPHCDJR-VOTSOKGWSA-N 50237130 CHEMBL4079191 Cytochrome P450 1A1 Homo sapiens 288 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237130 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237130&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5926900 385213743 CHEMBL4079191 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734089 O=C(\C=C\c1ccccc1)c1cccnc1 InChI=1S/C14H11NO/c16-14(13-7-4-10-15-11-13)9-8-12-5-2-1-3-6-12/h1-11H/b9-8+ PINRHPDVUJVFDC-CMDGGOBGSA-N 50236944 CHEMBL4087973 Cytochrome P450 1A1 Homo sapiens 31800 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236944 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236944&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5355549 385213597 CHEMBL4087973 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734090 O=C(\C=C\c1ccncc1)c1ccc2ccccc2c1 InChI=1S/C18H13NO/c20-18(8-5-14-9-11-19-12-10-14)17-7-6-15-3-1-2-4-16(15)13-17/h1-13H/b8-5+ ODEHHPMSGGVPKQ-VMPITWQZSA-N 50237136 CHEMBL4082447 Cytochrome P450 1A1 Homo sapiens 907 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237136 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237136&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 15252040 385213749 CHEMBL4082447 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734092 COc1ccc(cc1OC)C(=O)\C=C\c1cccnc1 InChI=1S/C16H15NO3/c1-19-15-8-6-13(10-16(15)20-2)14(18)7-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b7-5+ QHOMUNQVGOCTOP-FNORWQNLSA-N 50237131 CHEMBL1970023 Cytochrome P450 1A1 Homo sapiens 3100 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237131 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237131&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5468167 385213744 CHEMBL1970023 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734095 Clc1cccc(c1)C(=O)\C=C\c1cccnc1 InChI=1S/C14H10ClNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+ IASOQADGKVJCGU-VOTSOKGWSA-N 50236945 CHEMBL4065284 Cytochrome P450 1A1 Homo sapiens 3400 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236945 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236945&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 40700815 385213598 CHEMBL4065284 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734098 COc1cccc(c1)C(=O)\C=C\c1cccnc1 InChI=1S/C15H13NO2/c1-18-14-6-2-5-13(10-14)15(17)8-7-12-4-3-9-16-11-12/h2-11H,1H3/b8-7+ JATBCOCREUORID-BQYQJAHWSA-N 50237127 CHEMBL4095308 Cytochrome P450 1A1 Homo sapiens 3500 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237127 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237127&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 19560590 385213740 CHEMBL4095308 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734102 COc1cccc(\C=C\C(=O)c2cccnc2)c1 InChI=1S/C15H13NO2/c1-18-14-6-2-4-12(10-14)7-8-15(17)13-5-3-9-16-11-13/h2-11H,1H3/b8-7+ NGWVEROYSKVAKD-BQYQJAHWSA-N 50236950 CHEMBL4099058 Cytochrome P450 1A1 Homo sapiens 10500 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236950 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236950&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6258621 385213603 CHEMBL4099058 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734109 Brc1cccc(c1)C(=O)\C=C\c1cccnc1 InChI=1S/C14H10BrNO/c15-13-5-1-4-12(9-13)14(17)7-6-11-3-2-8-16-10-11/h1-10H/b7-6+ NTMMNDZZHPICBG-VOTSOKGWSA-N 50236954 CHEMBL4084977 Cytochrome P450 1A1 Homo sapiens 2600 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236954 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236954&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 17408359 385213607 CHEMBL4084977 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734113 O=C(\C=C\c1cccnc1)c1ccc(cc1)-c1ccccc1 InChI=1S/C20H15NO/c22-20(13-8-16-5-4-14-21-15-16)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-15H/b13-8+ ICLCNRQKXFUFEX-MDWZMJQESA-N 50237135 CHEMBL4100464 Cytochrome P450 1A1 Homo sapiens 17000 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237135 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237135&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 24233261 385213748 CHEMBL4100464 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734114 COc1ccc(\C=C\C(=O)c2cccnc2)cc1OC InChI=1S/C16H15NO3/c1-19-15-8-6-12(10-16(15)20-2)5-7-14(18)13-4-3-9-17-11-13/h3-11H,1-2H3/b7-5+ PDSRGLUXNFRKQM-FNORWQNLSA-N 50236951 CHEMBL4063471 Cytochrome P450 1A1 Homo sapiens 1400 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236951 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236951&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5717404 385213604 CHEMBL4063471 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734121 COc1ccc(\C=C\C(=O)c2cccnc2)c(OC)c1OC InChI=1S/C17H17NO4/c1-20-15-9-7-12(16(21-2)17(15)22-3)6-8-14(19)13-5-4-10-18-11-13/h4-11H,1-3H3/b8-6+ BJLXVSGXKPEVHK-SOFGYWHQSA-N 50236952 CHEMBL2237709 Cytochrome P450 1A1 Homo sapiens 297 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236952 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236952&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 19553304 385213605 CHEMBL2237709 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734122 COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1 InChI=1S/C16H15NO3/c1-19-13-6-7-14(16(10-13)20-2)15(18)8-5-12-4-3-9-17-11-12/h3-11H,1-2H3/b8-5+ YHFCLIMDBQXWFA-VMPITWQZSA-N 50236942 CHEMBL427692 Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236942 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236942&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5720628 385213595 CHEMBL427692 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734123 O=C(\C=C\c1ccc2OCOc2c1)c1cccnc1 InChI=1S/C15H11NO3/c17-13(12-2-1-7-16-9-12)5-3-11-4-6-14-15(8-11)19-10-18-14/h1-9H,10H2/b5-3+ SWCPAKKAUGIZQP-HWKANZROSA-N 50236949 CHEMBL1413330 Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236949 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236949&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5717399 385213602 CHEMBL1413330 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734125 Fc1ccc(\C=C\C(=O)c2cccnc2)cc1F InChI=1S/C14H9F2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+ APPYBWJFDGPAAH-GQCTYLIASA-N 50237126 CHEMBL4095688 Cytochrome P450 1A1 Homo sapiens 11800 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237126 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237126&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8854122 385213739 CHEMBL4095688 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734133 COc1ccc2cc(ccc2c1)C(=O)\C=C\c1cccnc1 InChI=1S/C19H15NO2/c1-22-18-8-7-15-11-17(6-5-16(15)12-18)19(21)9-4-14-3-2-10-20-13-14/h2-13H,1H3/b9-4+ MPDPEUALCUWORP-RUDMXATFSA-N 50236947 CHEMBL4092737 Cytochrome P450 1A1 Homo sapiens 795 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236947 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236947&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 13615899 385213600 CHEMBL4092737 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734135 COc1ccc(C(=O)\C=C\c2cccnc2)c(OC)c1OC InChI=1S/C17H17NO4/c1-20-15-9-7-13(16(21-2)17(15)22-3)14(19)8-6-12-5-4-10-18-11-12/h4-11H,1-3H3/b8-6+ QNSVIKWLSFHHDS-SOFGYWHQSA-N 50278193 3-(pyridin-3-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one::CHEMBL509932::WR-289013 Cytochrome P450 1A1 Homo sapiens 5300 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50278193 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50278193&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44591967 104120581 CHEMBL509932 ZINC40849124 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734140 O=C(\C=C\c1cccnc1)c1ccc2ccccc2c1 InChI=1S/C18H13NO/c20-18(10-7-14-4-3-11-19-13-14)17-9-8-15-5-1-2-6-16(15)12-17/h1-13H/b10-7+ YEIBVAVFCWVTQA-JXMROGBWSA-N 50236946 CHEMBL4063333 Cytochrome P450 1A1 Homo sapiens 349 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236946 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236946&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 14434140 385213599 CHEMBL4063333 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734145 COc1ccccc1\C=C\C(=O)c1cccnc1 InChI=1S/C15H13NO2/c1-18-15-7-3-2-5-12(15)8-9-14(17)13-6-4-10-16-11-13/h2-11H,1H3/b9-8+ RHEQTDVPLWMMGR-CMDGGOBGSA-N 50237133 CHEMBL4072091 Cytochrome P450 1A1 Homo sapiens 4700 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237133 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237133&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6174007 385213746 CHEMBL4072091 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734147 COc1cc(OC)cc(c1)C(=O)\C=C\c1cccnc1 InChI=1S/C16H15NO3/c1-19-14-8-13(9-15(10-14)20-2)16(18)6-5-12-4-3-7-17-11-12/h3-11H,1-2H3/b6-5+ ISNNUNAKEIZADX-AATRIKPKSA-N 50236943 CHEMBL4093676 Cytochrome P450 1A1 Homo sapiens 879 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236943 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236943&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491240 385213596 CHEMBL4093676 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734151 Oc1cccc(\C=C\C(=O)c2cccnc2)c1 InChI=1S/C14H11NO2/c16-13-5-1-3-11(9-13)6-7-14(17)12-4-2-8-15-10-12/h1-10,16H/b7-6+ YWQFCRRNTSUDQK-VOTSOKGWSA-N 50237134 CHEMBL1517429 Cytochrome P450 1A1 Homo sapiens 25000 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237134 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237134&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6020915 385213747 CHEMBL1517429 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734219 O=C(\C=C\c1ccc2ccccc2c1)c1cccnc1 InChI=1S/C18H13NO/c20-18(17-6-3-11-19-13-17)10-8-14-7-9-15-4-1-2-5-16(15)12-14/h1-13H/b10-8+ VWBDGXJRQZDLRV-CSKARUKUSA-N 50236955 CHEMBL4059677 Cytochrome P450 1A1 Homo sapiens 742 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236955 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236955&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8854335 385213608 CHEMBL4059677 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734233 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 10 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734255 O=C(\C=C\c1cccnc1)c1ccc2ccc3ccccc3c2c1 InChI=1S/C22H15NO/c24-22(12-7-16-4-3-13-23-15-16)19-11-10-18-9-8-17-5-1-2-6-20(17)21(18)14-19/h1-15H/b12-7+ GONLWTWOUQDZRN-KPKJPENVSA-N 50236948 CHEMBL4080095 Cytochrome P450 1A1 Homo sapiens 122 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236948 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236948&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118492166 385213601 CHEMBL4080095 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734263 O=C(\C=C\c1cccnc1)c1ccc2ccc3cccc4ccc1c2c34 InChI=1S/C24H15NO/c26-22(13-6-16-3-2-14-25-15-16)20-11-9-19-8-7-17-4-1-5-18-10-12-21(20)24(19)23(17)18/h1-15H/b13-6+ BYPLKGHAMXDSGB-AWNIVKPZSA-N 50237128 CHEMBL4069375 Cytochrome P450 1A1 Homo sapiens 2200 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237128 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237128&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137634245 385213741 CHEMBL4069375 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734552 Clc1ccc(\C=C\C(=O)c2cccnc2)cc1Cl InChI=1S/C14H9Cl2NO/c15-12-5-3-10(8-13(12)16)4-6-14(18)11-2-1-7-17-9-11/h1-9H/b6-4+ QVXIQXSLFQYPHA-GQCTYLIASA-N 50236953 CHEMBL4068333 Cytochrome P450 1A1 Homo sapiens 2000 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50236953 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50236953&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 7514880 385213606 CHEMBL4068333 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50734555 COc1ccc(\C=C\C(=O)c2cccnc2)cc1O InChI=1S/C15H13NO3/c1-19-15-7-5-11(9-14(15)18)4-6-13(17)12-3-2-8-16-10-12/h2-10,18H,1H3/b6-4+ WVJQWYUOPRYSDU-GQCTYLIASA-N 50237129 CHEMBL4091327 Cytochrome P450 1A1 Homo sapiens 2600 ChEMBL 10.1016/j.ejmech.2017.02.016 10.7270/Q26T0PX4 28222316 Horley, NJ; Beresford, KJ; Chawla, T; McCann, GJ; Ruparelia, KC; Gatchie, L; Sonawane, VR; Williams, IS; Tan, HL; Joshi, P; Bharate, SS; Kumar, V; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50237129 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50237129&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 7946380 385213742 CHEMBL4091327 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748126 Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) NRCCYFAMXZIJSC-UHFFFAOYSA-N 50188337 CHEMBL2058057 Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50188337 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50188337&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 25F 4BU7 789779 346534933 CHEMBL2058057 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748127 COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) OIUTUDZPVAEFTJ-UHFFFAOYSA-N 50239035 CHEMBL4081914 Cytochrome P450 1A1 Homo sapiens 4000 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239035 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239035&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10291405 85716306 CHEMBL4081914 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748131 O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1 InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20) OGSJBMHENPCLPK-UHFFFAOYSA-N 50239038 CHEMBL4074105 Cytochrome P450 1A1 Homo sapiens 790 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239038 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239038&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9836155 85716404 CHEMBL4074105 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748132 Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25) WZIWFRGFPDGUDG-UHFFFAOYSA-N 50239037 CHEMBL4100866 Cytochrome P450 1A1 Homo sapiens 1100 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239037 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239037&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9857814 85716358 CHEMBL4100866 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748133 Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1 InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26) JHDBNFXRMWLNDK-UHFFFAOYSA-N 50239034 CHEMBL4084413 Cytochrome P450 1A1 Homo sapiens 3800 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239034 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239034&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10269418 85716246 CHEMBL4084413 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748134 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748146 Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) NRCCYFAMXZIJSC-UHFFFAOYSA-N 50188337 CHEMBL2058057 Cytochrome P450 1A1 Homo sapiens >1200 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50188337 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50188337&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 25F 4BU7 789779 346534933 CHEMBL2058057 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748148 COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) OIUTUDZPVAEFTJ-UHFFFAOYSA-N 50239035 CHEMBL4081914 Cytochrome P450 1A1 Homo sapiens >1275 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239035 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239035&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10291405 85716306 CHEMBL4081914 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748149 O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1 InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20) OGSJBMHENPCLPK-UHFFFAOYSA-N 50239038 CHEMBL4074105 Cytochrome P450 1A1 Homo sapiens 1400 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239038 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239038&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9836155 85716404 CHEMBL4074105 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748150 Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25) WZIWFRGFPDGUDG-UHFFFAOYSA-N 50239037 CHEMBL4100866 Cytochrome P450 1A1 Homo sapiens 1090 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239037 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239037&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9857814 85716358 CHEMBL4100866 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748151 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748157 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 1191 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748158 O=c1c2ccccc2nc2c3[nH]c4ccccc4c3ccn12 InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H KLONOPPMRIDVGM-UHFFFAOYSA-N 50239039 CHEMBL4098122 Cytochrome P450 1A1 Homo sapiens 260 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239039 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239039&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44449695 85716407 CHEMBL4098122 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748160 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748161 COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) BDZQWMGYWFPJBN-UHFFFAOYSA-N 50019170 2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-4(3H)-one (20)::CHEMBL3289112 Cytochrome P450 1A1 Homo sapiens 4400 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50019170 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50019170&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71600259 103930160 CHEMBL3289112 ZINC05998356 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748162 COc1cc(ccc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-8-9(6-7-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) OIUTUDZPVAEFTJ-UHFFFAOYSA-N 50239035 CHEMBL4081914 Cytochrome P450 1A1 Homo sapiens 7400 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239035 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239035&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10291405 85716306 CHEMBL4081914 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748163 Clc1ccc(Oc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1 InChI=1S/C20H12Cl2N2O2/c21-13-7-10-18(16(22)11-13)26-14-8-5-12(6-9-14)19-23-17-4-2-1-3-15(17)20(25)24-19/h1-11H,(H,23,24,25) WZIWFRGFPDGUDG-UHFFFAOYSA-N 50239037 CHEMBL4100866 Cytochrome P450 1A1 Homo sapiens 14300 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239037 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239037&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9857814 85716358 CHEMBL4100866 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748164 Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1 InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26) JHDBNFXRMWLNDK-UHFFFAOYSA-N 50239034 CHEMBL4084413 Cytochrome P450 1A1 Homo sapiens 477 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239034 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239034&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10269418 85716246 CHEMBL4084413 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748165 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 10.0 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748178 COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) BDZQWMGYWFPJBN-UHFFFAOYSA-N 50019170 2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-4(3H)-one (20)::CHEMBL3289112 Cytochrome P450 1A1 Homo sapiens >4500 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50019170 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50019170&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71600259 103930160 CHEMBL3289112 ZINC05998356 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748182 Fc1ccc(COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c(F)c1 InChI=1S/C21H14F2N2O2/c22-15-8-5-14(18(23)11-15)12-27-16-9-6-13(7-10-16)20-24-19-4-2-1-3-17(19)21(26)25-20/h1-11H,12H2,(H,24,25,26) JHDBNFXRMWLNDK-UHFFFAOYSA-N 50239034 CHEMBL4084413 Cytochrome P450 1A1 Homo sapiens 4520 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239034 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239034&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10269418 85716246 CHEMBL4084413 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748217 COc1ccc(cc1O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C15H12N2O3/c1-20-13-7-6-9(8-12(13)18)14-16-11-5-3-2-4-10(11)15(19)17-14/h2-8,18H,1H3,(H,16,17,19) BDZQWMGYWFPJBN-UHFFFAOYSA-N 50019170 2-(3'-Hydroxy-4'-methoxyphenyl)quinazolin-4(3H)-one (20)::CHEMBL3289112 Cytochrome P450 1A1 Homo sapiens 3500 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50019170 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50019170&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71600259 103930160 CHEMBL3289112 ZINC05998356 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748221 Brc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) NRCCYFAMXZIJSC-UHFFFAOYSA-N 50188337 CHEMBL2058057 Cytochrome P450 1A1 Homo sapiens 8200 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50188337 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50188337&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 25F 4BU7 789779 346534933 CHEMBL2058057 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50748222 O=c1[nH]c(nc2ccccc12)-c1ccc(OCC#C)cc1 InChI=1S/C17H12N2O2/c1-2-11-21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h1,3-10H,11H2,(H,18,19,20) OGSJBMHENPCLPK-UHFFFAOYSA-N 50239038 CHEMBL4074105 Cytochrome P450 1A1 Homo sapiens 405000 ChEMBL 10.1016/j.ejmech.2017.02.032 10.7270/Q2JQ139G 28259840 Mohd Siddique, MU; McCann, GJ; Sonawane, VR; Horley, N; Gatchie, L; Joshi, P; Bharate, SB; Jayaprakash, V; Sinha, BN; Chaudhuri, B Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239038 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239038&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9836155 85716404 CHEMBL4074105 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50751321 CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)cc(OC)c1 InChI=1S/C21H26N2O6S/c1-4-5-10-22-11-12-23(21(22)24)16-6-8-20(9-7-16)30(25,26)29-19-14-17(27-2)13-18(15-19)28-3/h6-9,13-15H,4-5,10-12H2,1-3H3 ALUYFVDXAQXTKK-UHFFFAOYSA-N 50239591 CHEMBL4104764 Cytochrome P450 1A1 Homo sapiens 490.00 ChEMBL 10.1021/acs.jmedchem.7b00343 10.7270/Q2JM2CSD 28535350 Fortin, S; Charest-Morin, X; Turcotte, V; Lauvaux, C; Lacroix, J; Côté, MF; Gobeil, S; C-Gaudreault, R H�pital Saint-Fran�ois d'Assise http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239591 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239591&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44449676 85716381 CHEMBL4104764 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50751322 CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 InChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3 XUEJZYKHBJYFNX-UHFFFAOYSA-N 50239592 CHEMBL4078072 Cytochrome P450 1A1 Homo sapiens 540.00 ChEMBL 10.1021/acs.jmedchem.7b00343 10.7270/Q2JM2CSD 28535350 Fortin, S; Charest-Morin, X; Turcotte, V; Lauvaux, C; Lacroix, J; Côté, MF; Gobeil, S; C-Gaudreault, R H�pital Saint-Fran�ois d'Assise http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239592 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239592&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44449330 85715839 CHEMBL4078072 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50751323 CCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 InChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3 RGHUBNVNRBTODR-UHFFFAOYSA-N 50239593 CHEMBL4096550 Cytochrome P450 1A1 Homo sapiens 240.00 ChEMBL 10.1021/acs.jmedchem.7b00343 10.7270/Q2JM2CSD 28535350 Fortin, S; Charest-Morin, X; Turcotte, V; Lauvaux, C; Lacroix, J; Côté, MF; Gobeil, S; C-Gaudreault, R H�pital Saint-Fran�ois d'Assise http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239593 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239593&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44449454 85716028 CHEMBL4096550 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789391 COc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c2cc1O InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 MMKYSUOJWFKECQ-SSTWWWIQSA-N 50252401 CHEMBL4101296 Cytochrome P450 1A1 Homo sapiens 69000 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252401 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252401&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 13267935 401963038 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789394 CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1 InChI=1S/C16H21BrO4/c1-15(2,20)5-4-6-16(3)9-13(19)10-7-12(18)11(17)8-14(10)21-16/h7-8,18,20H,4-6,9H2,1-3H3 QZDDHLKGAQQTLO-UHFFFAOYSA-N 93132 PBQ1 Cytochrome P450 1A1 Homo sapiens 390 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=93132 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=93132&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11024725 163340267 ZINC13430758 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789395 C\C(CCCC(C)(C)O)=C/C(=O)c1cc(O)c(Br)cc1O InChI=1S/C16H21BrO4/c1-10(5-4-6-16(2,3)21)7-13(18)11-8-15(20)12(17)9-14(11)19/h7-9,19-21H,4-6H2,1-3H3/b10-7+ RJDAWNNBHDXTNY-JXMROGBWSA-N 50252403 CHEMBL4092623 Cytochrome P450 1A1 Homo sapiens 930 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252403 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252403&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 13893963 401963040 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789396 CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 QHMBSVQNZZTUGM-ZWKOTPCHSA-N 50318484 2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol::CANNABIDIOL::CHEMBL190461 Cytochrome P450 1A1 Homo sapiens 150 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50318484 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50318484&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search P0T 8FX8,7TE8,8FXG,6U88,6U8A,7T37 644019 104152845 69478 CHEMBL190461 4150 C07578 ZINC04097406 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789397 CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1 InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 VBGLYOIFKLUMQG-UHFFFAOYSA-N 50061117 6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol::6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol (Cannabinol)::6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol(Cannabinol)::CANNABINOL::CBN::CHEMBL74415 Cytochrome P450 1A1 Homo sapiens 541 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50061117 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50061117&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 2543 103956704 CHEMBL74415 740 C07580 ZINC01530833 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789401 Br.Cc1ccc(cc1)C(=O)Cn1c2CCCCc2sc1=N InChI=1S/C16H18N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,17H,2-5,10H2,1H3 OLTZHXYLLRJLST-UHFFFAOYSA-N 50252405 CHEMBL556353::Pifithrin-Alpha Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252405 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252405&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9929138 401963042 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789402 COc1ccc2[nH]cc(CCNC(C)=O)c2c1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N 9019 CHEMBL45::Melatonin::N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide Cytochrome P450 1A1 Homo sapiens 59000 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=9019 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=9019&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search ML1 4QOI,4QOG,5MXB,5I8F,6TR5,2QX6,2QX4,5MXW,2QWX 896 46509793 16796 CHEMBL45 DB01065 1357 C01598 ZINC00057060 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789480 N#C[Se]Cc1ccccc1 InChI=1S/C8H7NSe/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 WSKWDMOVMQKKQI-UHFFFAOYSA-N 50252406 Benzylselenocyanate Cytochrome P450 1A1 Homo sapiens 100 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252406 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252406&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 101450 401963043 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789481 N#C[Se]Cc1ccccc1C[Se]C#N InChI=1S/C10H8N2Se2/c11-7-13-5-9-3-1-2-4-10(9)6-14-8-12/h1-4H,5-6H2 ABKKZUCSONKLCO-UHFFFAOYSA-N 50252407 CHEMBL4099741 Cytochrome P450 1A1 Homo sapiens 100 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252407 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252407&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10380891 401963044 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789483 N#C[Se]Cc1ccc(C[Se]C#N)cc1 InChI=1S/C10H8N2Se2/c11-7-13-5-9-1-2-10(4-3-9)6-14-8-12/h1-4H,5-6H2 QFTBWTJGZHUOAW-UHFFFAOYSA-N 50252421 CHEMBL113478 Cytochrome P450 1A1 Homo sapiens 100 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252421 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252421&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5708 401963046 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789492 COc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1 InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3 JNHSRGXMKPJTEV-UHFFFAOYSA-N 50131053 10-Methoxy-8,13-dihydro-7H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one::10-Methoxylrutaecarpine::CHEMBL85826::cid_378227 Cytochrome P450 1A1 Homo sapiens 1780 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131053 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131053&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 378227 104022295 CHEMBL85826 ZINC00784580 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789494 COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ KUWZXOMQXYWKBS-NSCUHMNNSA-N 50252422 CHEBI:63672::CHEMBL498917 Cytochrome P450 1A1 Homo sapiens 130 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252422 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252422&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8KZ 7WAR 5473050 401963047 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789503 COc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ IHVRWFJGOIWMGC-NSCUHMNNSA-N 50085541 (E)-3,5-dihydroxy-4'-methoxystilbene::13E-3,5-dihydroxy-4'-methoxystilbene::3,5-dihydroxy-4'-methoxystilbene::5-(4-methoxystyryl)benzene-1,3-diol::5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol::5-[2-((E)-4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol::5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol::CHEMBL291501::E 5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol::trans-3,5-dihydroxy-4'-methoxystilbene Cytochrome P450 1A1 Homo sapiens 160 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50085541 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50085541&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6255462 103984980 CHEMBL291501 ZINC03978779 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789519 c1cc2ccc3cccc4ccc(c1)c2c34 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N 50214608 CHEMBL279564::pyrene Cytochrome P450 1A1 Homo sapiens 41 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50214608 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50214608&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8P0 5VH0 31423 104089583 51672 CHEMBL279564 C14335 ZINC01758808 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789521 C#Cc1cc2ccc3cccc4ccc(c1)c2c34 InChI=1S/C18H10/c1-2-12-10-15-8-6-13-4-3-5-14-7-9-16(11-12)18(15)17(13)14/h1,3-11H VVMDWPNNECNGTO-UHFFFAOYSA-N 50252423 CHEMBL3215302 Cytochrome P450 1A1 Homo sapiens 151 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252423 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252423&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10846871 401963048 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789540 Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H BBNQQADTFFCFGB-UHFFFAOYSA-N 67454 1,2,4-trihydroxy-9,10-anthraquinone::1,2,4-trihydroxyanthracene-9,10-dione::1,2,4-tris(oxidanyl)anthracene-9,10-dione::MLS002473304::SMR001306802::cid_6683::hsp90_173::purpurin Cytochrome P450 1A1 Homo sapiens 5500 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=67454 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=67454&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9TF 6MAX,6AAR,7DT6 6683 252645750 8645 C10395 ZINC03861633 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789542 Cc1cc(Cl)c2C(=O)c3ccccc3C(=O)c2c1N InChI=1S/C15H10ClNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3 XHWWVXZEALFXQA-UHFFFAOYSA-N 50252424 CHEMBL4089401 Cytochrome P450 1A1 Homo sapiens 400 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252424 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252424&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 18593 401963049 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789615 COc1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N 50241084 3'-Methoxyapigenin::4',5,7-trihydroxy-3'-methoxyflavone::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one::5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one::CHEMBL214321::Chryseriol::Chrysoeriol::Chrysoeriol (26)::Luteolin 3'-methyl ether::cid_5280666 Cytochrome P450 1A1 Homo sapiens 95 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50241084 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50241084&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280666 104098587 16514 CHEMBL214321 C04293 ZINC00519621 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789633 COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N 50325672 5,7,4'-Trihydroxy-3'-methoxyflavanone::CHEMBL490170::HOMOERIODICTYOL Cytochrome P450 1A1 Homo sapiens 19100 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50325672 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50325672&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 73635 117646993 74960 CHEMBL490170 C09756 ZINC04098322 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789734 COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 CQOQDQWUFQDJMK-SSTWWWIQSA-N 50060957 2-Hydroxyestradol 2-methyl ether::2-methoxy-17beta-estradiol::CHEMBL299613::Panzem Cytochrome P450 1A1 Homo sapiens 88000 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50060957 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50060957&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search ESM 1LHW 66414 103956563 28955 CHEMBL299613 C05302 ZINC03818826 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789797 N#C[Se]Cc1cccc(C[Se]C#N)c1 InChI=1S/C10H8N2Se2/c11-7-13-5-9-2-1-3-10(4-9)6-14-8-12/h1-4H,5-6H2 RCCGBCGNACEUJT-UHFFFAOYSA-N 50252408 CHEMBL4075813 Cytochrome P450 1A1 Homo sapiens 100 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252408 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252408&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9972900 401963045 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789799 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789800 COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ VLEUZFDZJKSGMX-ONEGZZNKSA-N 50131688 (E)-4-(3,5-dimethoxystyryl)phenol::3,5-Dimethoxy-4'-hydroxyl-trans-stilbene::4'-hydroxy-3,5-dimethoxy stilbene::4-(3,5-dimethoxystyryl)phenol::4-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol::4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol::CHEMBL83527::E 4-[2-(3,5-Dimethoxy-phenyl)-vinyl]-phenol::Pterostilben::Pterostilbene Cytochrome P450 1A1 Homo sapiens 570 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50131688 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50131688&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3RL 6JEN,7WAS,4WNS 5281727 104022800 8630 CHEMBL83527 2681 C10287 ZINC00899213 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789804 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789808 Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N 7459 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one::CHEMBL151::Luteolin (27)::Luteolin (4)::acs.jmedchem.1c00409_ST.600::cid_5280445::luteolin::med.21724, Compound 3 Cytochrome P450 1A1 Homo sapiens 2400 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7459 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7459&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search LU2 4HKN,4QYA,6YA5,4DGN,5AUU,6M8A,4DEW,3SZ1,7D3B,7EBV,5II2,5NDF,4QXV 5280445 11108250 15864 CHEMBL151 5215 C01514 ZINC18185774 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789815 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N 11318 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione::1,3,8-trihydroxy-6-methylanthra-9,10-quinone::CHEMBL289277::Emodin::med.21724, Compound 24 Cytochrome P450 1A1 Homo sapiens 12250 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11318 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=11318&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search EMO 3BQC,3ED0,3CSD,3Q9W,3Q9X,1F0Q,7WH9,3C13,3PZH,3RI3,2RHC,2RHR,2RH4 3220 46511864 42223 CHEMBL289277 DB07715 C10343 ZINC03824868 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50789816 Oc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1 InChI=1S/C18H13N3O2/c22-10-5-6-15-13(9-10)11-7-8-21-17(16(11)19-15)20-14-4-2-1-3-12(14)18(21)23/h1-6,9,19,22H,7-8H2 OLMHRSLUDJARDO-UHFFFAOYSA-N 50252425 CHEMBL4076052 Cytochrome P450 1A1 Homo sapiens 2560 ChEMBL 10.1016/j.ejmech.2017.04.042 10.7270/Q26Q20QW 28458135 Dutour, R; Poirier, D Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252425 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252425&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 102351043 401963050 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890326 COc1ccccc1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+ UKBOFKJNWJETFB-CMDGGOBGSA-N 50269353 CHEMBL4105559 Cytochrome P450 1A1 Homo sapiens 1200 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269353 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269353&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 102435977 404961371 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890327 Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+ XSOAGLJGAHVYSG-BQYQJAHWSA-N 50269354 CHEMBL1335197 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269354 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269354&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6020016 404961372 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890328 FC(F)(F)Oc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C14H10F3NO2/c15-14(16,17)20-11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-18-12/h1-9,18H/b8-5+ CHYAUPBLEZOXEA-VMPITWQZSA-N 50269355 CHEMBL4081017 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269355 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269355&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137646415 404961373 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890366 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890744 Brc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C13H10BrNO/c14-11-6-3-10(4-7-11)5-8-13(16)12-2-1-9-15-12/h1-9,15H/b8-5+ YDWXSDVWDOHIBJ-VMPITWQZSA-N 50269367 CHEMBL2299352 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269367 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269367&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44255810 404961382 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890745 Clc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 InChI=1S/C13H10ClNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6+ YAKJTWICTNXZIR-VOTSOKGWSA-N 50134181 CHEMBL3735451 Cytochrome P450 1A1 Homo sapiens 16000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50134181 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50134181&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 127037076 336951480 CHEMBL3735451 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890746 O=C(\C=C\c1c2ccccc2cc2ccccc12)c1ccc[nH]1 InChI=1S/C21H15NO/c23-21(20-10-5-13-22-20)12-11-19-17-8-3-1-6-15(17)14-16-7-2-4-9-18(16)19/h1-14,22H/b12-11+ QGNQQHOJIOHKGY-VAWYXSNFSA-N 50269362 CHEMBL4070384 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269362 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269362&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137638913 404961377 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890748 OC(=O)c1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C14H11NO3/c16-13(12-2-1-9-15-12)8-5-10-3-6-11(7-4-10)14(17)18/h1-9,15H,(H,17,18)/b8-5+ XBLGNDCWHVJPFW-VMPITWQZSA-N 50269361 CHEMBL4105268 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137658460 404961376 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890749 FC(F)(F)Oc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C14H10F3NO2/c15-14(16,17)20-11-6-3-10(4-7-11)5-8-13(19)12-2-1-9-18-12/h1-9,18H/b8-5+ CHYAUPBLEZOXEA-VMPITWQZSA-N 50269355 CHEMBL4081017 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269355 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269355&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137646415 404961373 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890751 COc1cc(\C=C\C(=O)c2ccc[nH]2)cc(OC)c1OC InChI=1S/C16H17NO4/c1-19-14-9-11(10-15(20-2)16(14)21-3)6-7-13(18)12-5-4-8-17-12/h4-10,17H,1-3H3/b7-6+ JUMHSINXXFBTJT-VOTSOKGWSA-N 50269366 CHEMBL4090207 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269366 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269366&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137643308 404961381 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890761 COc1ccccc1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C14H13NO2/c1-17-14-7-3-2-5-11(14)8-9-13(16)12-6-4-10-15-12/h2-10,15H,1H3/b9-8+ UKBOFKJNWJETFB-CMDGGOBGSA-N 50269353 CHEMBL4105559 Cytochrome P450 1A1 Homo sapiens 900 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269353 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269353&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 102435977 404961371 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890763 O=C(\C=C\C=C\c1ccccc1)c1ccc[nH]1 InChI=1S/C15H13NO/c17-15(14-10-6-12-16-14)11-5-4-9-13-7-2-1-3-8-13/h1-12,16H/b9-4+,11-5+ UFNVFMUJEGROII-HINBXAKRSA-N 50269372 CHEMBL4065261 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269372 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269372&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137631841 404961387 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890765 COc1ccc(\C=C\C(=O)c2ccc[nH]2)c(OC)c1 InChI=1S/C15H15NO3/c1-18-12-7-5-11(15(10-12)19-2)6-8-14(17)13-4-3-9-16-13/h3-10,16H,1-2H3/b8-6+ LSBMYKIAIHFUIH-SOFGYWHQSA-N 50269352 CHEMBL2299353 Cytochrome P450 1A1 Homo sapiens 11800 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269352 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269352&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11128957 404961370 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890766 O=C(\C=C\c1ccc2OCOc2c1)c1ccc[nH]1 InChI=1S/C14H11NO3/c16-12(11-2-1-7-15-11)5-3-10-4-6-13-14(8-10)18-9-17-13/h1-8,15H,9H2/b5-3+ OTVNXYQKOLOLGW-HWKANZROSA-N 55663 (E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)-2-propen-1-one::(E)-3-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one::MLS000698223::SMR000227914::cid_5787676 Cytochrome P450 1A1 Homo sapiens 5800 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=55663 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=55663&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5787676 252635655 ZINC04651434 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890782 CN(C)c1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C15H16N2O/c1-17(2)13-8-5-12(6-9-13)7-10-15(18)14-4-3-11-16-14/h3-11,16H,1-2H3/b10-7+ PPZTWULNRJVIQD-JXMROGBWSA-N 50269370 CHEMBL2299165 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269370 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269370&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44718445 404961385 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890783 COc1ccc(\C=C\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C16H15NO2/c1-19-14-10-8-13(9-11-14)5-2-3-7-16(18)15-6-4-12-17-15/h2-12,17H,1H3/b5-2+,7-3+ WZCNEQITVVJAKQ-WVORFHHMSA-N 50269374 CHEMBL3745717 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269374 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269374&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 127041842 404961389 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890796 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 10.0 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890852 Fc1ccccc1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C13H10FNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+ PWVROMLXCZFXEC-BQYQJAHWSA-N 50269373 CHEMBL4081406 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269373 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269373&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137646440 404961388 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890854 CCc1ccc(\C=C\C(=O)c2ccc[nH]2)o1 InChI=1S/C13H13NO2/c1-2-10-5-6-11(16-10)7-8-13(15)12-4-3-9-14-12/h3-9,14H,2H2,1H3/b8-7+ MEOVAZLYFKUIEB-BQYQJAHWSA-N 50269365 CHEMBL4076533 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269365 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269365&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137649062 404961380 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890881 COc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1Br InChI=1S/C14H12BrNO2/c1-18-14-7-5-10(9-11(14)15)4-6-13(17)12-3-2-8-16-12/h2-9,16H,1H3/b6-4+ UWXNJMVVHCDEQM-GQCTYLIASA-N 50269364 CHEMBL4089828 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269364 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269364&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137643054 404961379 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890888 Brc1cccc(\C=C\C(=O)c2ccc[nH]2)c1 InChI=1S/C13H10BrNO/c14-11-4-1-3-10(9-11)6-7-13(16)12-5-2-8-15-12/h1-9,15H/b7-6+ LCYMZLZXIPGGPA-VOTSOKGWSA-N 50269363 CHEMBL4061752 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269363 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269363&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5737900 404961378 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890919 Clc1ccccc1\C=C\C(=O)c1ccc[nH]1 InChI=1S/C13H10ClNO/c14-11-5-2-1-4-10(11)7-8-13(16)12-6-3-9-15-12/h1-9,15H/b8-7+ XSOAGLJGAHVYSG-BQYQJAHWSA-N 50269354 CHEMBL1335197 Cytochrome P450 1A1 Homo sapiens 9100 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269354 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269354&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6020016 404961372 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 50890926 COc1ccc(\C=C\C(=O)c2ccc[nH]2)cc1 InChI=1S/C14H13NO2/c1-17-12-7-4-11(5-8-12)6-9-14(16)13-3-2-10-15-13/h2-10,15H,1H3/b9-6+ KTBMAYJEAQEYNY-RMKNXTFCSA-N 50269371 CHEMBL2299354 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.07.010 10.7270/Q2B56N85 28711350 Williams, IS; Joshi, P; Gatchie, L; Sharma, M; Satti, NK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50269371 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50269371&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10704488 404961386 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51120832 C[C@]12CC[C@H]3[C@@H](CCc4cc(OCc5cccnc5)ccc34)[C@@H]1CC[C@@H]2O InChI=1S/C24H29NO2/c1-24-11-10-20-19-7-5-18(27-15-16-3-2-12-25-14-16)13-17(19)4-6-21(20)22(24)8-9-23(24)26/h2-3,5,7,12-14,20-23,26H,4,6,8-11,15H2,1H3/t20-,21-,22+,23+,24+/m1/s1 HMSVRJFQQKNABZ-DJCPXJLLSA-N 50459549 CHEMBL4205335 Cytochrome P450 1A1 Homo sapiens 3400 ChEMBL 10.1021/acs.jmedchem.8b00907 10.7270/Q23J3GM2 30216063 Dutour, R; Roy, J; Cortés-Benítez, F; Maltais, R; Poirier, D CHU de Qu£bec-Research Center http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50459549 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50459549&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 145976850 433926814 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51120833 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)-c3ccc(F)cc3)[C@@H]1CC[C@@H]2O InChI=1S/C24H27FO2/c1-24-11-10-17-18(21(24)8-9-23(24)27)7-4-15-12-22(26)20(13-19(15)17)14-2-5-16(25)6-3-14/h2-3,5-6,12-13,17-18,21,23,26-27H,4,7-11H2,1H3/t17-,18+,21-,23-,24-/m0/s1 LEMVEIXRUOWQCD-YDNKQOOJSA-N 50459551 CHEMBL4215891 Cytochrome P450 1A1 Homo sapiens 4900 ChEMBL 10.1021/acs.jmedchem.8b00907 10.7270/Q23J3GM2 30216063 Dutour, R; Roy, J; Cortés-Benítez, F; Maltais, R; Poirier, D CHU de Qu£bec-Research Center http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50459551 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50459551&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 45028066 433926816 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51120834 COc1ccc(cc1)-c1cc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2cc1O InChI=1S/C27H30O3/c1-4-27(29)14-12-24-21-10-7-18-15-25(28)23(17-5-8-19(30-3)9-6-17)16-22(18)20(21)11-13-26(24,27)2/h1,5-6,8-9,15-16,20-21,24,28-29H,7,10-14H2,2-3H3/t20-,21+,24-,26-,27-/m0/s1 WUNRCRRAPBQORR-WRHIHAPESA-N 50459550 CHEMBL4218514 Cytochrome P450 1A1 Homo sapiens 9200 ChEMBL 10.1021/acs.jmedchem.8b00907 10.7270/Q23J3GM2 30216063 Dutour, R; Roy, J; Cortés-Benítez, F; Maltais, R; Poirier, D CHU de Qu£bec-Research Center http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50459550 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50459550&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 145968480 433926815 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51120835 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(cc34)-c3ccncc3)[C@@H]1CC[C@@H]2O InChI=1S/C23H27NO2/c1-23-9-6-16-17(20(23)4-5-22(23)26)3-2-15-12-21(25)19(13-18(15)16)14-7-10-24-11-8-14/h7-8,10-13,16-17,20,22,25-26H,2-6,9H2,1H3/t16-,17+,20-,22-,23-/m0/s1 CAGWQUXACULAAI-WLKUZBEYSA-N 50279638 CHEMBL4172273 Cytochrome P450 1A1 Homo sapiens 3900 ChEMBL 10.1021/acs.jmedchem.8b00907 10.7270/Q23J3GM2 30216063 Dutour, R; Roy, J; Cortés-Benítez, F; Maltais, R; Poirier, D CHU de Qu£bec-Research Center http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50279638 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50279638&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 145952241 406793879 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51120837 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 2700 ChEMBL 10.1021/acs.jmedchem.8b00907 10.7270/Q23J3GM2 30216063 Dutour, R; Roy, J; Cortés-Benítez, F; Maltais, R; Poirier, D CHU de Qu£bec-Research Center http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111428 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111429 CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3 CUFAXDWQDQQKFF-UHFFFAOYSA-N 50453918 CHEMBL4078418 Cytochrome P450 1A1 Homo sapiens 17600 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 480768 433922328 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111431 CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3 CUFAXDWQDQQKFF-UHFFFAOYSA-N 50453918 CHEMBL4078418 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 480768 433922328 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111432 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 9900 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111433 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111434 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 10.0 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111441 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111451 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 8800 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111452 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 3200 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111453 CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3 CUFAXDWQDQQKFF-UHFFFAOYSA-N 50453918 CHEMBL4078418 Cytochrome P450 1A1 Homo sapiens >20000 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 480768 433922328 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111458 Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N 7460 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one::2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate::CHEMBL50::Quercetin::Quercetin (10)::Quercetin (21)::Quercetin (Qur)::US11021454, Compound Quercetin::US9180183, Quercetin::med.21724, Compound 4 Cytochrome P450 1A1 Homo sapiens 9900 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=7460 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=7460&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search QUE 3BPT,2HCK,3LJ0,4LMU,5FLI,5FLJ,3CF8,4DFU,4MRA,4WNJ,2O3P,2MS6,5AUW,3BXX,6M89,3LM5,1GP6,6AWS,6QCN,6QCD,7VUM,6B1D,2N6C,1E8W,2C9Z,5XG4,5A4V,2UXH,1H1I,2JJ2,6TTA,6IJD,3NVY 5280343 11108251 16243 CHEMBL50 DB04216 5346 C00389 ZINC03869685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51111465 CC(C)=CCc1cc(ccc1O)C1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3 CUFAXDWQDQQKFF-UHFFFAOYSA-N 50453918 CHEMBL4078418 Cytochrome P450 1A1 Homo sapiens 2300 ChEMBL 10.1016/j.bmcl.2017.11.013 10.7270/Q2GF0X2H 29150398 Sharma, R; Gatchie, L; Williams, IS; Jain, SK; Vishwakarma, RA; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50453918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50453918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 480768 433922328 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108386 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OCC InChI=1S/C17H26NO/c1-2-3-10-18-11-4-5-15-16-12-14(19)8-6-13(16)7-9-17(15)18/h4-5,11,13-14,16,19H,2-3,6-10,12H2,1H3/q+1 FVGWACKJRIODEP-UHFFFAOYSA-N 50452357 CHEMBL4210137 Cytochrome P450 1A1 Homo sapiens 14000 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452357 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452357&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953612 225145670 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108395 COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1 InChI=1S/C16H24NO/c1-2-10-17-11-4-6-13-14(17)9-8-12-5-3-7-15(18)16(12)13/h4,6,11-12,15-16,18H,2-3,5,7-10H2,1H3/q+1 JPZCKUFDKXCMRK-UHFFFAOYSA-N 50452356 CHEMBL4214111 Cytochrome P450 1A1 Homo sapiens 220 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452356 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452356&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491258 225145669 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108397 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C17H26NO/c1-2-3-11-18-12-5-7-14-13-6-4-8-17(19)15(13)9-10-16(14)18/h5,7,12-13,15,17,19H,2-4,6,8-11H2,1H3/q+1 AMVOCAFZNUMROI-UHFFFAOYSA-N 50452359 CHEMBL4205073 Cytochrome P450 1A1 Homo sapiens 63 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452359 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452359&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953608 225145672 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108404 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C17H26NO/c1-2-3-11-18-12-5-7-14-13-6-4-8-17(19)15(13)9-10-16(14)18/h5,7,12-13,15,17,19H,2-4,6,8-11H2,1H3/q+1 AMVOCAFZNUMROI-UHFFFAOYSA-N 50452359 CHEMBL4205073 Cytochrome P450 1A1 Homo sapiens 14000 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452359 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452359&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953608 225145672 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108405 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2 IREZDVNAXQWVTB-UHFFFAOYSA-N 50452361 CHEMBL4218749 Cytochrome P450 1A1 Homo sapiens 150 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10379988 225145674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108409 O=C(\C=C\c1cccc2ccccc12)c1ccncc1 InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+ GCRUQDILILGFIY-CMDGGOBGSA-N 42528 (E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-one::(E)-3-(1-naphthyl)-1-(4-pyridyl)prop-2-en-1-one::(E)-3-naphthalen-1-yl-1-pyridin-4-yl-prop-2-en-1-one::(E)-3-naphthalen-1-yl-1-pyridin-4-ylprop-2-en-1-one::3-(1-naphthyl)-1-(4-pyridinyl)-2-propen-1-one::MLS000573147::SMR000185081::cid_5338258 Cytochrome P450 1A1 Homo sapiens 550 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=42528 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=42528&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5338258 252623223 ZINC04977136 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108410 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 380 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108416 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2 IREZDVNAXQWVTB-UHFFFAOYSA-N 50452361 CHEMBL4218749 Cytochrome P450 1A1 Homo sapiens 61 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10379988 225145674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108431 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2 IREZDVNAXQWVTB-UHFFFAOYSA-N 50452361 CHEMBL4218749 Cytochrome P450 1A1 Homo sapiens 14000 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10379988 225145674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108434 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2 IREZDVNAXQWVTB-UHFFFAOYSA-N 50452361 CHEMBL4218749 Cytochrome P450 1A1 Homo sapiens 280 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10379988 225145674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108438 COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC InChI=1S/C13H17NO/c15-10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h1-2,7,9-10,12,15H,3-6,8H2 IBCCJGHDALNDQW-UHFFFAOYSA-N 50452355 CHEMBL2237710 Cytochrome P450 1A1 Homo sapiens 1410 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452355 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452355&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 76319044 225145668 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108459 COc1ccc(\C=C\C(=O)c2ccncc2)cc1 InChI=1S/C21H26NO/c1-23-18-11-9-17-10-12-21-19(20(17)14-18)8-5-13-22(21)15-16-6-3-2-4-7-16/h2-8,13,17-18,20H,9-12,14-15H2,1H3/q+1 LMHRAMCQWYNSSF-UHFFFAOYSA-N 50452364 CHEMBL2237704 Cytochrome P450 1A1 Homo sapiens 6610 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452364 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452364&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10633725 225145677 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108463 COc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C13H17NO/c15-13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h2,4,8-9,11,13,15H,1,3,5-7H2 IREZDVNAXQWVTB-UHFFFAOYSA-N 50452361 CHEMBL4218749 Cytochrome P450 1A1 Homo sapiens 58 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452361 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452361&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10379988 225145674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108464 COc1ccccc1\C=C\C(=O)c1ccncc1 InChI=1S/C18H28NO/c1-3-4-11-19-12-5-6-16-17-13-15(20-2)9-7-14(17)8-10-18(16)19/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3/q+1 QFXNJENXZPEQLR-UHFFFAOYSA-N 50452362 CHEMBL4209004 Cytochrome P450 1A1 Homo sapiens 610 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452362 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452362&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6262995 225145675 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108465 COc1cccc(\C=C\C(=O)c2ccncc2)c1 InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1 BUNWWTMFKMOFPX-UHFFFAOYSA-N 50452363 CHEMBL4212722 Cytochrome P450 1A1 Homo sapiens 620 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452363 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452363&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5837372 225145676 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108466 O=C(\C=C\c1ccc2OCOc2c1)c1ccncc1 InChI=1S/C16H24NO/c1-2-9-17-10-3-4-14-15-11-13(18)7-5-12(15)6-8-16(14)17/h3-4,10,12-13,15,18H,2,5-9,11H2,1H3/q+1 ZXASUIFTYKJPOW-UHFFFAOYSA-N 50452354 CHEMBL4210776 Cytochrome P450 1A1 Homo sapiens 1120 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452354 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452354&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5338324 225145667 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108467 CCOc1c(OC)cc(\C=C\C(=O)c2ccncc2)cc1OC InChI=1S/C15H22NO/c1-2-16-10-4-6-12-11-5-3-7-15(17)13(11)8-9-14(12)16/h4,6,10-11,13,15,17H,2-3,5,7-9H2,1H3/q+1 VLNXDCRXDURMEC-UHFFFAOYSA-N 50452358 CHEMBL4213815 Cytochrome P450 1A1 Homo sapiens 280 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452358 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452358&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491249 225145671 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108468 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OCC)c1OCC InChI=1S/C14H20NO/c1-15-8-2-3-12-13-9-11(16)6-4-10(13)5-7-14(12)15/h2-3,8,10-11,13,16H,4-7,9H2,1H3/q+1 WKJSEVFCXKUIJJ-UHFFFAOYSA-N 50452365 CHEMBL4211876 Cytochrome P450 1A1 Homo sapiens 92 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452365 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452365&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953614 225145678 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108469 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OC InChI=1S/C17H26NO/c1-2-3-11-18-12-5-7-14-13-6-4-8-17(19)15(13)9-10-16(14)18/h5,7,12-13,15,17,19H,2-4,6,8-11H2,1H3/q+1 AMVOCAFZNUMROI-UHFFFAOYSA-N 50452359 CHEMBL4205073 Cytochrome P450 1A1 Homo sapiens 63 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452359 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452359&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953608 225145672 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108477 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OCC InChI=1S/C17H26NO/c1-2-3-10-18-11-4-5-15-16-12-14(19)8-6-13(16)7-9-17(15)18/h4-5,11,13-14,16,19H,2-3,6-10,12H2,1H3/q+1 FVGWACKJRIODEP-UHFFFAOYSA-N 50452357 CHEMBL4210137 Cytochrome P450 1A1 Homo sapiens 65 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452357 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452357&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953612 225145670 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108499 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 10.0 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108511 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OCC)c1OCC InChI=1S/C14H20NO/c1-15-8-2-3-12-13-9-11(16)6-4-10(13)5-7-14(12)15/h2-3,8,10-11,13,16H,4-7,9H2,1H3/q+1 WKJSEVFCXKUIJJ-UHFFFAOYSA-N 50452365 CHEMBL4211876 Cytochrome P450 1A1 Homo sapiens 92 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452365 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452365&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953614 225145678 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108517 O=C(\C=C\c1cccc2ccccc12)c1ccncc1 InChI=1S/C18H13NO/c20-18(16-10-12-19-13-11-16)9-8-15-6-3-5-14-4-1-2-7-17(14)15/h1-13H/b9-8+ GCRUQDILILGFIY-CMDGGOBGSA-N 42528 (E)-3-(1-naphthalenyl)-1-pyridin-4-yl-2-propen-1-one::(E)-3-(1-naphthyl)-1-(4-pyridyl)prop-2-en-1-one::(E)-3-naphthalen-1-yl-1-pyridin-4-yl-prop-2-en-1-one::(E)-3-naphthalen-1-yl-1-pyridin-4-ylprop-2-en-1-one::3-(1-naphthyl)-1-(4-pyridinyl)-2-propen-1-one::MLS000573147::SMR000185081::cid_5338258 Cytochrome P450 1A1 Homo sapiens 510 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=42528 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=42528&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5338258 252623223 ZINC04977136 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108518 COc1cc(OC)cc(\C=C\C(=O)c2ccncc2)c1 InChI=1S/C16H24NO/c1-2-10-17-11-4-6-13-14(17)9-8-12-5-3-7-15(18)16(12)13/h4,6,11-12,15-16,18H,2-3,5,7-10H2,1H3/q+1 JPZCKUFDKXCMRK-UHFFFAOYSA-N 50452356 CHEMBL4214111 Cytochrome P450 1A1 Homo sapiens 180 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452356 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452356&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491258 225145669 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108524 COc1cccc(\C=C\C(=O)c2ccncc2)c1 InChI=1S/C14H20NO/c1-15-9-3-5-11-10-4-2-6-14(16)12(10)7-8-13(11)15/h3,5,9-10,12,14,16H,2,4,6-8H2,1H3/q+1 BUNWWTMFKMOFPX-UHFFFAOYSA-N 50452363 CHEMBL4212722 Cytochrome P450 1A1 Homo sapiens 590 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452363 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452363&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5837372 225145676 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108525 COc1ccc(\C=C\C(=O)c2ccncc2)cc1 InChI=1S/C21H26NO/c1-23-18-11-9-17-10-12-21-19(20(17)14-18)8-5-13-22(21)15-16-6-3-2-4-7-16/h2-8,13,17-18,20H,9-12,14-15H2,1H3/q+1 LMHRAMCQWYNSSF-UHFFFAOYSA-N 50452364 CHEMBL2237704 Cytochrome P450 1A1 Homo sapiens 6310 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452364 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452364&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10633725 225145677 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108526 O=C(\C=C\c1ccc2OCOc2c1)c1ccncc1 InChI=1S/C16H24NO/c1-2-9-17-10-3-4-14-15-11-13(18)7-5-12(15)6-8-16(14)17/h3-4,10,12-13,15,18H,2,5-9,11H2,1H3/q+1 ZXASUIFTYKJPOW-UHFFFAOYSA-N 50452354 CHEMBL4210776 Cytochrome P450 1A1 Homo sapiens 1120 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452354 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452354&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5338324 225145667 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108529 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OCC)c1OCC InChI=1S/C14H20NO/c1-15-8-2-3-12-13-9-11(16)6-4-10(13)5-7-14(12)15/h2-3,8,10-11,13,16H,4-7,9H2,1H3/q+1 WKJSEVFCXKUIJJ-UHFFFAOYSA-N 50452365 CHEMBL4211876 Cytochrome P450 1A1 Homo sapiens 14000 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452365 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452365&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953614 225145678 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108532 COc1ccccc1\C=C\C(=O)c1ccncc1 InChI=1S/C18H28NO/c1-3-4-11-19-12-5-6-16-17-13-15(20-2)9-7-14(17)8-10-18(16)19/h5-6,12,14-15,17H,3-4,7-11,13H2,1-2H3/q+1 QFXNJENXZPEQLR-UHFFFAOYSA-N 50452362 CHEMBL4209004 Cytochrome P450 1A1 Homo sapiens 570 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452362 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452362&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 6262995 225145675 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108569 COc1ccc(\C=C\C(=O)c2ccncc2)cc1OC InChI=1S/C21H26NO/c23-21-10-4-8-17-18-9-5-14-22(20(18)12-11-19(17)21)15-13-16-6-2-1-3-7-16/h1-3,5-7,9,14,17,19,21,23H,4,8,10-13,15H2/q+1 BPKKHYFGTSUNIU-UHFFFAOYSA-N 50452360 CHEMBL4202990 Cytochrome P450 1A1 Homo sapiens 420 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452360 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452360&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 82639722 225145673 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108570 COc1ccc(\C=C\C(=O)c2ccncc2)c(OC)c1OC InChI=1S/C13H17NO/c15-10-5-3-9-4-6-13-11(12(9)8-10)2-1-7-14-13/h1-2,7,9-10,12,15H,3-6,8H2 IBCCJGHDALNDQW-UHFFFAOYSA-N 50452355 CHEMBL2237710 Cytochrome P450 1A1 Homo sapiens 1330 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452355 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452355&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 76319044 225145668 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108571 CCOc1cc(\C=C\C(=O)c2ccncc2)cc(OC)c1OCC InChI=1S/C17H26NO/c1-2-3-10-18-11-4-5-15-16-12-14(19)8-6-13(16)7-9-17(15)18/h4-5,11,13-14,16,19H,2-3,6-10,12H2,1H3/q+1 FVGWACKJRIODEP-UHFFFAOYSA-N 50452357 CHEMBL4210137 Cytochrome P450 1A1 Homo sapiens 65 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452357 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452357&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 144953612 225145670 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108583 CCOc1c(OC)cc(\C=C\C(=O)c2ccncc2)cc1OC InChI=1S/C15H22NO/c1-2-16-10-4-6-12-11-5-3-7-15(17)13(11)8-9-14(12)16/h4,6,10-11,13,15,17H,2-3,5,7-9H2,1H3/q+1 VLNXDCRXDURMEC-UHFFFAOYSA-N 50452358 CHEMBL4213815 Cytochrome P450 1A1 Homo sapiens 230 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452358 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452358&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118491249 225145671 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51108591 COc1ccc(\C=C\C(=O)c2ccncc2)cc1OC InChI=1S/C21H26NO/c23-21-10-4-8-17-18-9-5-14-22(20(18)12-11-19(17)21)15-13-16-6-2-1-3-7-16/h1-3,5-7,9,14,17,19,21,23H,4,8,10-13,15H2/q+1 BPKKHYFGTSUNIU-UHFFFAOYSA-N 50452360 CHEMBL4202990 Cytochrome P450 1A1 Homo sapiens 380 ChEMBL 10.1016/j.bmcl.2017.11.009 10.7270/Q2MP55TT 29138024 Horley, NJ; Beresford, KJM; Kaduskar, S; Joshi, P; McCann, GJP; Ruparelia, KC; Williams, IS; Gatchie, L; Sonawane, VR; Bharate, SB; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50452360 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50452360&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 82639722 225145673 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51161686 COc1ccc(cc1)-c1coc2ccc(F)cc2c1=O InChI=1S/C16H11FO3/c1-19-12-5-2-10(3-6-12)14-9-20-15-7-4-11(17)8-13(15)16(14)18/h2-9H,1H3 ACYMNXQHDONEGB-UHFFFAOYSA-N 50475833 CHEMBL210881 Cytochrome P450 1A1 Homo sapiens <100000 ChEMBL 10.1021/jm060359j 10.7270/Q27H1NBP 16789754 Vasselin, DA; Westwell, AD; Matthews, CS; Bradshaw, TD; Stevens, MF University of Nottingham http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50475833 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50475833&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 2778583 433943098 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51161687 COc1ccc(cc1OC)-c1coc2cc(F)ccc2c1=O InChI=1S/C17H13FO4/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9H,1-2H3 PJMYMLBZJGOXCN-UHFFFAOYSA-N 50475834 CHEMBL211559 Cytochrome P450 1A1 Homo sapiens <100000 ChEMBL 10.1021/jm060359j 10.7270/Q27H1NBP 16789754 Vasselin, DA; Westwell, AD; Matthews, CS; Bradshaw, TD; Stevens, MF University of Nottingham http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50475834 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50475834&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11565664 433943099 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51161688 COc1ccc(cc1OC)-c1coc2ccc(F)cc2c1=O InChI=1S/C17H13FO4/c1-20-15-5-3-10(7-16(15)21-2)13-9-22-14-6-4-11(18)8-12(14)17(13)19/h3-9H,1-2H3 FEWFCCWFXWSIQL-UHFFFAOYSA-N 50475835 CHEMBL377832 Cytochrome P450 1A1 Homo sapiens <100000 ChEMBL 10.1021/jm060359j 10.7270/Q27H1NBP 16789754 Vasselin, DA; Westwell, AD; Matthews, CS; Bradshaw, TD; Stevens, MF University of Nottingham http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50475835 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50475835&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11507689 433943100 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51161689 COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N 50021398 CHEBI:18088::FORMONONETIN::NSC-93360 Cytochrome P450 1A1 Homo sapiens <100000 ChEMBL 10.1021/jm060359j 10.7270/Q27H1NBP 16789754 Vasselin, DA; Westwell, AD; Matthews, CS; Bradshaw, TD; Stevens, MF University of Nottingham http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50021398 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50021398&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5280378 103932102 18088 C00858 ZINC43938698 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51189289 CSc1nc2sc3cc(Cl)ccc3n2c(=N)c1C#N InChI=1S/C12H7ClN4S2/c1-18-11-7(5-14)10(15)17-8-3-2-6(13)4-9(8)19-12(17)16-11/h2-4,15H,1H3 DBXRPBBLKKNERM-UHFFFAOYSA-N 50488884 CHEMBL2297523 Cytochrome P450 1A1 Homo sapiens 2500 ChEMBL 10.1007/s00044-012-0364-8 10.7270/Q22F7RBZ n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50488884 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50488884&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 45029244 433956149 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240245 COc1cc(OC)cc(\C=C\c2cccs2)c1 InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+ URRYDXXEGGXDQJ-AATRIKPKSA-N 50108048 (E)-2-(3,5-dimethoxystyryl)thiophene::2-[(E)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene::2-[2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene::CHEMBL42428 Cytochrome P450 1A1 Homo sapiens 61 ChEMBL 10.1021/acsmedchemlett.8b00409 10.7270/Q2V1284K 30613334 Lee, JY; Cho, H; Thangapandian, S; Lim, C; Chun, YJ; Lee, Y; Choi, S; Kim, S Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108048 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108048&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 9834747 104003270 CHEMBL42428 ZINC13471769 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240246 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 55 ChEMBL 10.1021/acsmedchemlett.8b00409 10.7270/Q2V1284K 30613334 Lee, JY; Cho, H; Thangapandian, S; Lim, C; Chun, YJ; Lee, Y; Choi, S; Kim, S Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240250 COc1cc(OCCn2ccnc2)cc(\C=C\c2cccs2)c1 InChI=1S/C18H18N2O2S/c1-21-16-11-15(4-5-18-3-2-10-23-18)12-17(13-16)22-9-8-20-7-6-19-14-20/h2-7,10-14H,8-9H2,1H3/b5-4+ UYJCKUDQQJLXIS-SNAWJCMRSA-N 50507479 CHEMBL4447260 Cytochrome P450 1A1 Homo sapiens 41 ChEMBL 10.1021/acsmedchemlett.8b00409 10.7270/Q2V1284K 30613334 Lee, JY; Cho, H; Thangapandian, S; Lim, C; Chun, YJ; Lee, Y; Choi, S; Kim, S Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50507479 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50507479&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155519244 440716064 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240252 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.1021/acsmedchemlett.8b00409 10.7270/Q2V1284K 30613334 Lee, JY; Cho, H; Thangapandian, S; Lim, C; Chun, YJ; Lee, Y; Choi, S; Kim, S Seoul National University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240594 COc1cc2c([nH]c(cc2=O)-c2ccc(F)cc2)c2c(OC)cccc12 InChI=1S/C21H16FNO3/c1-25-18-5-3-4-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-6-8-13(22)9-7-12/h3-11H,1-2H3,(H,23,24) MHJTWQKANDHIIB-UHFFFAOYSA-N 50507598 CHEMBL4539787 Cytochrome P450 1A1 Homo sapiens 11 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50507598 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50507598&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155550109 440716183 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240600 Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N 23926 (E)-resveratrol::5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol::CHEMBL165::Resveratol::Stilbene, 2f::cid_445154::resveratrol::trans-resveratrol Cytochrome P450 1A1 Homo sapiens 23000 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23926 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23926&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search STL 6JEM,7WAQ,4QOH,4QOJ,5NZL,1U0W,3MNQ,7K1C,2L98,8ABT,4DPN,2YDX,5CR1,7Q9O,3CKL,1Z1F,1SG0,4PP6,1CGZ,5J54,7CCU,7KD8,4JAZ,1DVS,7CCW,3FTS,5U90,5BTR,4QER,2JIZ,7VB8,4HDA,4Q93 445154 53785926 27881 CHEMBL165 DB02709 C03582 ZINC00006787 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240606 COc1cccc2c(OC)cc3c([nH]c(cc3=O)-c3cccc(Br)c3)c12 InChI=1S/C21H16BrNO3/c1-25-18-8-4-7-14-19(26-2)10-15-17(24)11-16(23-21(15)20(14)18)12-5-3-6-13(22)9-12/h3-11H,1-2H3,(H,23,24) PTIABZFIOSVMTB-UHFFFAOYSA-N 50507596 CHEMBL4532099 Cytochrome P450 1A1 Homo sapiens 20 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50507596 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50507596&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155546584 440716181 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240607 COc1ccc2c3oc(cc(=O)c3cc(OC)c2c1OC)-c1ccc(F)cc1 InChI=1S/C22H17FO5/c1-25-17-9-8-14-20(22(17)27-3)19(26-2)10-15-16(24)11-18(28-21(14)15)12-4-6-13(23)7-5-12/h4-11H,1-3H3 UELQOSZTECYCPD-UHFFFAOYSA-N 50507600 CHEMBL4467401 Cytochrome P450 1A1 Homo sapiens 1.000000 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50507600 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50507600&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155532758 440716185 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240609 Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N 23926 (E)-resveratrol::5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol::CHEMBL165::Resveratol::Stilbene, 2f::cid_445154::resveratrol::trans-resveratrol Cytochrome P450 1A1 Homo sapiens 11000 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=23926 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=23926&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search STL 6JEM,7WAQ,4QOH,4QOJ,5NZL,1U0W,3MNQ,7K1C,2L98,8ABT,4DPN,2YDX,5CR1,7Q9O,3CKL,1Z1F,1SG0,4PP6,1CGZ,5J54,7CCU,7KD8,4JAZ,1DVS,7CCW,3FTS,5U90,5BTR,4QER,2JIZ,7VB8,4HDA,4Q93 445154 53785926 27881 CHEMBL165 DB02709 C03582 ZINC00006787 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51240610 COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3cccc(OC)c3c2[nH]1 InChI=1S/C22H19NO4/c1-25-14-9-7-13(8-10-14)17-12-18(24)16-11-20(27-3)15-5-4-6-19(26-2)21(15)22(16)23-17/h4-12H,1-3H3,(H,23,24) KCQYCVMSWZNNRJ-UHFFFAOYSA-N 50507599 CHEMBL4456952 Cytochrome P450 1A1 Homo sapiens 65 ChEMBL 10.1016/j.ejmech.2018.11.039 10.7270/Q2930XFF 30503941 Mohd Siddique, MU; Barbhuiya, TK; Sinha, BN; Jayaprakash, V Birla Institute of Technology http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50507599 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50507599&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155525476 440716184 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51229934 CCCCCCc1c2C(=O)OCc2c(C)c2Oc3ccccc3Oc12 InChI=1S/C21H22O4/c1-3-4-5-6-9-14-18-15(12-23-21(18)22)13(2)19-20(14)25-17-11-8-7-10-16(17)24-19/h7-8,10-11H,3-6,9,12H2,1-2H3 HGQOUEBWFKERAC-UHFFFAOYSA-N 50504687 CHEMBL387144 Cytochrome P450 1A1 Homo sapiens 2600 ChEMBL 10.1016/j.ejmech.2019.111807 10.7270/Q2XW4P2N 31675512 Grau, L; Romero, M; Privat-Contreras, C; Presa, D; Viñas, M; Morral, J; Pors, K; Rubio-Martinez, J; Pujol, MD Universitat de Barcelona http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50504687 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50504687&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 16102984 440713272 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51229935 CCCCc1c2C(=O)OCc2c(C)c2Oc3ccccc3Oc12 InChI=1S/C19H18O4/c1-3-4-7-12-16-13(10-21-19(16)20)11(2)17-18(12)23-15-9-6-5-8-14(15)22-17/h5-6,8-9H,3-4,7,10H2,1-2H3 ZTNQKZGZTJFNGV-UHFFFAOYSA-N 50504688 CHEMBL373804 Cytochrome P450 1A1 Homo sapiens 400 ChEMBL 10.1016/j.ejmech.2019.111807 10.7270/Q2XW4P2N 31675512 Grau, L; Romero, M; Privat-Contreras, C; Presa, D; Viñas, M; Morral, J; Pors, K; Rubio-Martinez, J; Pujol, MD Universitat de Barcelona http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50504688 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50504688&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 398158 440713273 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51229936 Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 CTSPAMFJBXKSOY-UHFFFAOYSA-N 50004233 5,11-dimethyl-2H-pyrido[4,3-b]carbazole::CHEMBL123::ELLIPTECINE::Ellipticin::Ellipticine::TCMDC-125546::cid_3213 Cytochrome P450 1A1 Homo sapiens 19 ChEMBL 10.1016/j.ejmech.2019.111807 10.7270/Q2XW4P2N 31675512 Grau, L; Romero, M; Privat-Contreras, C; Presa, D; Viñas, M; Morral, J; Pors, K; Rubio-Martinez, J; Pujol, MD Universitat de Barcelona http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50004233 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50004233&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3213 103917937 CHEMBL123 C09154 ZINC01846592 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226720 S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14+ HOFSLXFSYHAENV-OKILXGFUSA-N 50503763 CHEMBL4441141 Cytochrome P450 1A1 Homo sapiens 76 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503763 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503763&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155514987 440712348 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226730 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 54 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226731 [N-]=[N+]=NCC1CCC(CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C20H19N3O2/c21-23-22-12-13-5-7-15(8-6-13)19-11-18(24)17-10-9-14-3-1-2-4-16(14)20(17)25-19/h1-4,9-11,13,15H,5-8,12H2 FHODCYLVKAZBMJ-UHFFFAOYSA-N 50503770 CHEMBL4571646 Cytochrome P450 1A1 Homo sapiens 216 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503770 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503770&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155562817 440712355 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226732 CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16- FUWOOYFXEWDHNG-WKILWMFISA-N 50503767 CHEMBL4547387 Cytochrome P450 1A1 Homo sapiens 16 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503767 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503767&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155534524 440712352 C04334 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226733 S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H18O2S/c20-17-11-18(13-5-8-14(22)9-6-13)21-19-15-4-2-1-3-12(15)7-10-16(17)19/h1-4,7,10-11,13-14,22H,5-6,8-9H2/t13-,14- HOFSLXFSYHAENV-HDJSIYSDSA-N 50503771 CHEMBL4476231 Cytochrome P450 1A1 Homo sapiens 146 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503771 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503771&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155514987 440712356 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226734 C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17- MEXPNMGWMKCEES-JCNLHEQBSA-N 50503772 CHEMBL4579760 Cytochrome P450 1A1 Homo sapiens 14 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503772 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503772&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155551390 440712357 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226735 [N-]=[N+]=Nc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-11H BZVHDUPNUTVWEY-UHFFFAOYSA-N 50503773 CHEMBL4474660 Cytochrome P450 1A1 Homo sapiens 9.5 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503773 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503773&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155537114 440712358 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226740 [N-]=[N+]=N[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14- MCMLNAPQDOZTMY-HDJSIYSDSA-N 50503764 CHEMBL4464279 Cytochrome P450 1A1 Homo sapiens 1036 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503764 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503764&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137348938 440712349 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226741 SC1CCCC(C1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H18O2S/c20-17-11-18(13-5-3-6-14(22)10-13)21-19-15-7-2-1-4-12(15)8-9-16(17)19/h1-2,4,7-9,11,13-14,22H,3,5-6,10H2 BYWNGQBJULHRGW-UHFFFAOYSA-N 50503768 CHEMBL4573324 Cytochrome P450 1A1 Homo sapiens 134 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503768 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503768&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155563270 440712353 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226746 CC(=O)S[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C21H20O3S/c1-13(22)25-16-9-6-15(7-10-16)20-12-19(23)18-11-8-14-4-2-3-5-17(14)21(18)24-20/h2-5,8,11-12,15-16H,6-7,9-10H2,1H3/t15-,16+ FUWOOYFXEWDHNG-IYBDPMFKSA-N 50503766 CHEMBL4470607 Cytochrome P450 1A1 Homo sapiens 65 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503766 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503766&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155534524 440712351 C04334 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226747 C=C=C[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C22H20O2/c1-2-5-15-8-10-17(11-9-15)21-14-20(23)19-13-12-16-6-3-4-7-18(16)22(19)24-21/h3-7,12-15,17H,1,8-11H2/t15-,17+ MEXPNMGWMKCEES-WOVMCDHWSA-N 50503769 CHEMBL4541853 Cytochrome P450 1A1 Homo sapiens 33 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503769 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503769&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155551390 440712354 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226748 Oc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H LLWMARJKCJATFA-UHFFFAOYSA-N 89011 2-(4-hydroxyphenyl)-4-benzo[h][1]benzopyranone::2-(4-hydroxyphenyl)benzo[h]chromen-4-one::4'-HYDROXY-a-NAPHTHOFLAVONE::MLS001360579::SMR001223867::cid_676300 Cytochrome P450 1A1 Homo sapiens 43 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=89011 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=89011&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 676300 252660615 ZINC00039304 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226750 [N-]=[N+]=Nc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11N3O2/c20-22-21-14-6-3-5-13(10-14)18-11-17(23)16-9-8-12-4-1-2-7-15(12)19(16)24-18/h1-11H ODBHHPZMWNXBNS-UHFFFAOYSA-N 50503761 CHEMBL4514232 Cytochrome P450 1A1 Homo sapiens 27 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503761 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503761&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155539220 440712346 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51226752 [N-]=[N+]=N[C@H]1CC[C@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H17N3O2/c20-22-21-14-8-5-13(6-9-14)18-11-17(23)16-10-7-12-3-1-2-4-15(12)19(16)24-18/h1-4,7,10-11,13-14H,5-6,8-9H2/t13-,14+ MCMLNAPQDOZTMY-OKILXGFUSA-N 50503774 CHEMBL4444783 Cytochrome P450 1A1 Homo sapiens 525 ChEMBL 10.1016/j.bmc.2018.11.045 10.7270/Q29C71NS 30553624 Kubo, M; Yamamoto, K; Itoh, T Showa Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50503774 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50503774&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search AQ0 6IQ5 137348938 440712359 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273782 O=c1cc(sc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12OS/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H FIPDWTYFDMUSNT-UHFFFAOYSA-N 50519898 CHEMBL4568026 Cytochrome P450 1A1 Homo sapiens 33 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519898 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519898&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 830498 440728480 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273783 Fc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C19H11FOS/c20-14-6-3-5-13(10-14)17-11-18(22)16-9-8-12-4-1-2-7-15(12)19(16)21-17/h1-11H MVNWMQOXXGUGKP-UHFFFAOYSA-N 50519899 CHEMBL4556419 Cytochrome P450 1A1 Homo sapiens 25 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519899 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519899&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155557047 440728481 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273786 O=c1cc(oc2c3ccccc3ccc12)-c1cccnc1 InChI=1S/C18H11NO2/c20-16-10-17(13-5-3-9-19-11-13)21-18-14-6-2-1-4-12(14)7-8-15(16)18/h1-11H RURRJHXFMININK-UHFFFAOYSA-N 50159611 2-Pyridin-3-yl-benzo[h]chromen-4-one::CHEMBL177938 Cytochrome P450 1A1 Homo sapiens 25 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159611 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159611&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 323484 104046038 CHEMBL177938 ZINC13143019 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273790 Fc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11FO2/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H JAMZATGDOYWHQS-UHFFFAOYSA-N 50159609 2-(4-Fluoro-phenyl)-benzo[h]chromen-4-one::CHEMBL359819 Cytochrome P450 1A1 Homo sapiens 6.7 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159609 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159609&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11392135 104046036 CHEMBL359819 ZINC13608136 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273791 Fc1ccc(cc1F)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H10F2O2/c20-15-8-6-12(9-16(15)21)18-10-17(22)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10H GDJVNCKAHVJNHJ-UHFFFAOYSA-N 50235215 CHEMBL4062213 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50235215 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50235215&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137634802 384991090 CHEMBL4062213 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273825 Fc1ccccc1-c1cc(=O)c2ccc3ccccc3c2s1 InChI=1S/C19H11FOS/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11H YJKHADKUGZKXCS-UHFFFAOYSA-N 50519900 CHEMBL4546511 Cytochrome P450 1A1 Homo sapiens 85 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519900 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519900&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155552491 440728482 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273826 Clc1ccccc1-c1cc(=O)c2ccc3ccccc3c2s1 InChI=1S/C19H11ClOS/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11H JQCFOQVVYGOZGF-UHFFFAOYSA-N 50519910 CHEMBL4446470 Cytochrome P450 1A1 Homo sapiens 46 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519910 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519910&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155518556 440728492 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273827 Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2s1 InChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H DNYWFHXEMAGZGI-UHFFFAOYSA-N 50519918 CHEMBL4471231 Cytochrome P450 1A1 Homo sapiens 9.0 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155534785 440728500 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273828 Clc1cccc(c1)C1=CC(=O)c2ccc3ccccc3c2S1(=O)=O InChI=1S/C19H11ClO3S/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)24(18,22)23/h1-11H MPLMSQAXEVRMQO-UHFFFAOYSA-N 50519912 CHEMBL4471332 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519912 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519912&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155534820 440728494 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273829 Fc1ccccc1-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C19H11FOS/c20-16-8-4-3-7-14(16)17-11-18(22)15-10-9-12-5-1-2-6-13(12)19(15)21-17/h1-11H MFVYFWGKEIXBEP-UHFFFAOYSA-N 50519902 CHEMBL4562047 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519902 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519902&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155558908 440728484 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273830 Clc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C19H11ClOS/c20-14-6-3-5-13(10-14)17-11-18(22)16-9-8-12-4-1-2-7-15(12)19(16)21-17/h1-11H HKZNACOYQJLQLO-UHFFFAOYSA-N 50519919 CHEMBL4553927 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519919 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519919&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155555692 440728501 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273831 COc1cccc(c1)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C20H14O2S/c1-21-15-7-4-6-14(11-15)18-12-19(23)17-10-9-13-5-2-3-8-16(13)20(17)22-18/h2-12H,1H3 OKRNWWFCOXQENH-UHFFFAOYSA-N 50519901 CHEMBL4551672 Cytochrome P450 1A1 Homo sapiens 73 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519901 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519901&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155555492 440728483 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273832 COc1cc(cc(OC)c1OC)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C22H18O4S/c1-23-18-10-14(11-19(24-2)22(18)25-3)17-12-20(27)16-9-8-13-6-4-5-7-15(13)21(16)26-17/h4-12H,1-3H3 DQZOUBHPTCIKDK-UHFFFAOYSA-N 50519914 CHEMBL4483482 Cytochrome P450 1A1 Homo sapiens 28 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519914 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519914&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155540486 440728496 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273833 O\N=c1/cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H13NO2/c21-20-17-12-18(14-7-2-1-3-8-14)22-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12,21H/b20-17+ YITNDIKCLAWTFT-LVZFUZTISA-N 50519915 CHEMBL4434863 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519915 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519915&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155510681 440728497 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273834 O\N=c1/cc(oc2c3ccccc3ccc12)-c1ccc(Cl)cc1 InChI=1S/C19H12ClNO2/c20-14-8-5-13(6-9-14)18-11-17(21-22)16-10-7-12-3-1-2-4-15(12)19(16)23-18/h1-11,22H/b21-17+ RSBONSBJHAWTOB-HEHNFIMWSA-N 50519920 CHEMBL4466582 Cytochrome P450 1A1 Homo sapiens 44 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519920 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519920&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155532021 440728502 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273835 Clc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11ClO2/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11H ATYSZLHAEGYNES-UHFFFAOYSA-N 50159666 2-(2-Chloro-phenyl)-benzo[h]chromen-4-one::CHEMBL175450 Cytochrome P450 1A1 Homo sapiens 228 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159666 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159666&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11266772 104046093 CHEMBL175450 ZINC13608123 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273836 Clc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11ClO2/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H GTBLQVSIEGDPPV-UHFFFAOYSA-N 50159655 2-(3-Chloro-phenyl)-benzo[h]chromen-4-one::CHEMBL368236 Cytochrome P450 1A1 Homo sapiens 5.2 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159655 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159655&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11347335 104046082 CHEMBL368236 ZINC13608125 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273837 COc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C20H14O3/c1-22-15-7-4-6-14(11-15)19-12-18(21)17-10-9-13-5-2-3-8-16(13)20(17)23-19/h2-12H,1H3 PGRWDFOTLBQRCE-UHFFFAOYSA-N 50519903 CHEMBL3230194 Cytochrome P450 1A1 Homo sapiens 36 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519903 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519903&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 24721239 440728485 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273838 COc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-18(21)17-11-8-13-4-2-3-5-16(13)20(17)23-19/h2-12H,1H3 VWTRBKIMTDCGDL-UHFFFAOYSA-N 50439848 CHEMBL2420082 Cytochrome P450 1A1 Homo sapiens 31 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439848 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50439848&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 97548 175452165 CHEMBL2420082 ZINC00057692 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273839 FC(F)(F)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C20H11F3O2/c21-20(22,23)14-6-3-5-13(10-14)18-11-17(24)16-9-8-12-4-1-2-7-15(12)19(16)25-18/h1-11H WUYAXFIMCSEVKJ-UHFFFAOYSA-N 50519916 CHEMBL4064195 Cytochrome P450 1A1 Homo sapiens 17 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519916 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519916&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137636500 440728498 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273840 Clc1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H10Cl2O2/c20-13-7-12(8-14(21)9-13)18-10-17(22)16-6-5-11-3-1-2-4-15(11)19(16)23-18/h1-10H MUXNCWKFJVXJGD-UHFFFAOYSA-N 50519904 CHEMBL4545007 Cytochrome P450 1A1 Homo sapiens 26 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519904 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519904&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155552958 440728486 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273841 COc1cc(cc(OC)c1OC)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C22H18O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-17(23)16-9-8-13-6-4-5-7-15(13)21(16)27-18/h4-12H,1-3H3 ZTEFMPWLDDKYMW-UHFFFAOYSA-N 50519905 CHEMBL4457289 Cytochrome P450 1A1 Homo sapiens 3.0 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519905 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519905&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5197944 440728487 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273842 CN1CCN(CC1)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C24H22N2O2/c1-25-11-13-26(14-12-25)19-7-4-6-18(15-19)23-16-22(27)21-10-9-17-5-2-3-8-20(17)24(21)28-23/h2-10,15-16H,11-14H2,1H3 YWVHWKXOZWVTAI-UHFFFAOYSA-N 50519897 CHEMBL4585810 Cytochrome P450 1A1 Homo sapiens 35 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519897 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519897&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155566955 440728479 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273843 CN1CCN(CC1)c1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C24H21ClN2O2/c1-26-8-10-27(11-9-26)19-13-17(12-18(25)14-19)23-15-22(28)21-7-6-16-4-2-3-5-20(16)24(21)29-23/h2-7,12-15H,8-11H2,1H3 COTORUYVKMEPKU-UHFFFAOYSA-N 50519917 CHEMBL4518052 Cytochrome P450 1A1 Homo sapiens 38 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519917 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519917&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155541298 440728499 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273844 O=c1cc(oc2c3ccccc3ccc12)-c1cccc(c1)N1CCOCC1 InChI=1S/C23H19NO3/c25-21-15-22(17-5-3-6-18(14-17)24-10-12-26-13-11-24)27-23-19-7-2-1-4-16(19)8-9-20(21)23/h1-9,14-15H,10-13H2 BHUMCTDKJCTGFC-UHFFFAOYSA-N 50519908 CHEMBL4532886 Cytochrome P450 1A1 Homo sapiens 31 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519908 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519908&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155547056 440728490 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273860 O=C1C=C(c2ccccc2)S(=O)(=O)c2c1ccc1ccccc21 InChI=1S/C19H12O3S/c20-17-12-18(14-7-2-1-3-8-14)23(21,22)19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H ZQDVSNDMKQZBKC-UHFFFAOYSA-N 50519911 CHEMBL4462604 Cytochrome P450 1A1 Homo sapiens 129 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519911 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519911&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155529320 440728493 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273861 Fc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C19H11FOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/h1-11H ZDRKZYAFBRJJIG-UHFFFAOYSA-N 50519913 CHEMBL4465703 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519913 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519913&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155531248 440728495 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273862 Fc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11FO2/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H PJCRQJRMDLDKLR-UHFFFAOYSA-N 50159673 2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one::CHEMBL436080 Cytochrome P450 1A1 Homo sapiens 17 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159673 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159673&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11471812 104046100 CHEMBL436080 ZINC13608134 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273863 O=c1cc(oc2c3ccccc3ccc12)-c1ccc2ccccc2c1 InChI=1S/C23H14O2/c24-21-14-22(18-10-9-15-5-1-2-7-17(15)13-18)25-23-19-8-4-3-6-16(19)11-12-20(21)23/h1-14H BJHHUCWIZYTCMY-UHFFFAOYSA-N 50519906 CHEMBL3230195 Cytochrome P450 1A1 Homo sapiens 46 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519906 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519906&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 85977688 440728488 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273864 O=c1cc(oc2c3ccccc3ccc12)-c1ccncc1 InChI=1S/C18H11NO2/c20-16-11-17(13-7-9-19-10-8-13)21-18-14-4-2-1-3-12(14)5-6-15(16)18/h1-11H LZCOBWKVDSSOBB-UHFFFAOYSA-N 50159612 2-Pyridin-4-yl-benzo[h]chromen-4-one::4-(4-Oxo-4H-benzo[h]chromen-2-yl)-pyridinium::CHEMBL177991::UCCF-029 Cytochrome P450 1A1 Homo sapiens 19 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159612 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159612&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3163532 104046039 CHEMBL177991 4335 ZINC00009006 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273873 Clc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2s1 InChI=1S/C19H11ClOS/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H LBZBOWMAEGALTF-UHFFFAOYSA-N 50519921 CHEMBL4438763 Cytochrome P450 1A1 Homo sapiens 14 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519921 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519921&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155513229 440728503 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273874 S=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12OS/c21-18-12-17(14-7-2-1-3-8-14)20-19-15-9-5-4-6-13(15)10-11-16(18)19/h1-12H WPHXPBUWDGXTJO-UHFFFAOYSA-N 50519923 CHEMBL4461997 Cytochrome P450 1A1 Homo sapiens 65 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519923 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519923&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 15723463 440728505 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273875 Clc1ccc(cc1)-c1cc(=S)c2ccc3ccccc3c2o1 InChI=1S/C19H11ClOS/c20-14-8-5-13(6-9-14)17-11-18(22)16-10-7-12-3-1-2-4-15(12)19(16)21-17/h1-11H WVZZVKVSTUCHMC-UHFFFAOYSA-N 50519924 CHEMBL4474545 Cytochrome P450 1A1 Homo sapiens 9.6 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519924 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519924&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155537214 440728506 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273876 O\N=c1/cc(oc2c3ccccc3ccc12)-c1cccc(Cl)c1 InChI=1S/C19H12ClNO2/c20-14-6-3-5-13(10-14)18-11-17(21-22)16-9-8-12-4-1-2-7-15(12)19(16)23-18/h1-11,22H/b21-17+ PXUQTXLDECAMOU-HEHNFIMWSA-N 50519925 CHEMBL4458757 Cytochrome P450 1A1 Homo sapiens 95 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519925 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519925&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155527077 440728507 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273877 Clc1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11ClO2/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11H PRPWNWMQYBSZAV-UHFFFAOYSA-N 50159640 2-(4-Chloro-phenyl)-benzo[h]chromen-4-one::CHEMBL425868 Cytochrome P450 1A1 Homo sapiens 4.3 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159640 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159640&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11347336 104046067 CHEMBL425868 ZINC13608128 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273878 CN(C)c1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C21H17NO2/c1-22(2)16-8-5-7-15(12-16)20-13-19(23)18-11-10-14-6-3-4-9-17(14)21(18)24-20/h3-13H,1-2H3 NXOJKDRMXQJKNN-UHFFFAOYSA-N 50519926 CHEMBL4558857 Cytochrome P450 1A1 Homo sapiens 9.6 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519926 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519926&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155557609 440728508 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273879 COc1cc(Cl)cc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C20H13ClO3/c1-23-15-9-13(8-14(21)10-15)19-11-18(22)17-7-6-12-4-2-3-5-16(12)20(17)24-19/h2-11H,1H3 YDFWKDMNPCFIBE-UHFFFAOYSA-N 50519922 CHEMBL4541619 Cytochrome P450 1A1 Homo sapiens 164 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519922 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519922&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155551203 440728504 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273880 O=c1cc(oc2c3ccccc3ccc12)-c1ccccn1 InChI=1S/C18H11NO2/c20-16-11-17(15-7-3-4-10-19-15)21-18-13-6-2-1-5-12(13)8-9-14(16)18/h1-11H WMXPPYCXWKJFOU-UHFFFAOYSA-N 50519909 CHEMBL4466261 Cytochrome P450 1A1 Homo sapiens 38 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519909 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519909&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71364816 440728491 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273888 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 80 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273889 Fc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H11FO2/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11H PBCBXDLSTLVGDE-UHFFFAOYSA-N 50159614 2-(2-Fluoro-phenyl)-benzo[h]chromen-4-one::CHEMBL361608 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50159614 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50159614&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11415057 104046041 CHEMBL361608 ZINC13608131 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273890 CN1CCN(CC1)c1ccc(cc1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C24H22N2O2/c1-25-12-14-26(15-13-25)19-9-6-18(7-10-19)23-16-22(27)21-11-8-17-4-2-3-5-20(17)24(21)28-23/h2-11,16H,12-15H2,1H3 LOEFIFZFIXTYNK-UHFFFAOYSA-N 50519907 CHEMBL4470790 Cytochrome P450 1A1 Homo sapiens 153 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519907 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519907&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155534507 440728489 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51273903 Oc1cccc(c1)-c1cc(=O)c2ccc3ccccc3c2o1 InChI=1S/C19H12O3/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11,20H APKLAFRPXRPNNM-UHFFFAOYSA-N 50519896 CHEMBL1801014 Cytochrome P450 1A1 Homo sapiens 53 ChEMBL 10.1016/j.ejmech.2019.111938 10.7270/Q2SX6HMM 31830634 Dong, J; Wang, Z; Cui, J; Meng, Q; Li, S Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50519896 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50519896&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 688838 440728478 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51327204 COc1ccc(cc1OCC(=O)NC1CCCCC1)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C23H25N3O4/c1-29-19-12-11-15(22-25-18-10-6-5-9-17(18)23(28)26-22)13-20(19)30-14-21(27)24-16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H,24,27)(H,25,26,28) VAWMVQAKEDXTNH-UHFFFAOYSA-N 50536934 CHEMBL4561548 Cytochrome P450 1A1 Homo sapiens >5000 ChEMBL 10.1016/j.ejmech.2019.01.011 10.7270/Q22R3W6D 30665142 Sonawane, V; Mohd Siddique, MU; Jadav, SS; Sinha, BN; Jayaprakash, V; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50536934 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50536934&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155558740 440827758 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51327205 COc1ccccc1NC(=O)COc1ccc(cc1OC)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C24H21N3O5/c1-30-19-10-6-5-9-18(19)25-22(28)14-32-20-12-11-15(13-21(20)31-2)23-26-17-8-4-3-7-16(17)24(29)27-23/h3-13H,14H2,1-2H3,(H,25,28)(H,26,27,29) XXSREMXIMKCNHF-UHFFFAOYSA-N 50536932 CHEMBL4542308 Cytochrome P450 1A1 Homo sapiens >5000 ChEMBL 10.1016/j.ejmech.2019.01.011 10.7270/Q22R3W6D 30665142 Sonawane, V; Mohd Siddique, MU; Jadav, SS; Sinha, BN; Jayaprakash, V; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50536932 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50536932&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155551528 440827756 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51327217 Clc1cccc(NC(=O)COc2ccc(cc2)-c2nc3ccccc3c(=O)[nH]2)c1 InChI=1S/C22H16ClN3O3/c23-15-4-3-5-16(12-15)24-20(27)13-29-17-10-8-14(9-11-17)21-25-19-7-2-1-6-18(19)22(28)26-21/h1-12H,13H2,(H,24,27)(H,25,26,28) MDHSFSUMZBWHRU-UHFFFAOYSA-N 50536931 CHEMBL4578017 Cytochrome P450 1A1 Homo sapiens >5000 ChEMBL 10.1016/j.ejmech.2019.01.011 10.7270/Q22R3W6D 30665142 Sonawane, V; Mohd Siddique, MU; Jadav, SS; Sinha, BN; Jayaprakash, V; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50536931 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50536931&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 155564817 440827755 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51327221 COc1cc(ccc1OS(C)(=O)=O)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C16H14N2O5S/c1-22-14-9-10(7-8-13(14)23-24(2,20)21)15-17-12-6-4-3-5-11(12)16(19)18-15/h3-9H,1-2H3,(H,17,18,19) NPVBHWSQIGVFRG-UHFFFAOYSA-N 50536933 CHEMBL4061054 Cytochrome P450 1A1 Homo sapiens >5000 ChEMBL 10.1016/j.ejmech.2019.01.011 10.7270/Q22R3W6D 30665142 Sonawane, V; Mohd Siddique, MU; Jadav, SS; Sinha, BN; Jayaprakash, V; Chaudhuri, B De Montfort University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50536933 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50536933&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 137634527 440827757 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51323812 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1 InChI=1S/C22H18O5/c1-24-16-9-10-17(25-2)21-20(16)19(26-3)11-14-15(23)12-18(27-22(14)21)13-7-5-4-6-8-13/h4-12H,1-3H3 RWKCNXGHHHVDGY-UHFFFAOYSA-N 50081709 CHEMBL3422257 Cytochrome P450 1A1 Homo sapiens 4.8 ChEMBL 10.1016/j.bmcl.2019.06.040 10.7270/Q2N01B1G 31257085 Zhao, L; Sun, N; Tian, L; Zhao, S; Sun, B; Sun, Y; Zhao, D Shenyang Pharmaceutical University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081709 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081709&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735488 313074392 CHEMBL3422257 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391469 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(c1)N1CCN(C)CC1 InChI=1S/C27H28N2O5/c1-28-10-12-29(13-11-28)18-7-5-6-17(14-18)23-16-20(30)19-15-24(33-4)25-21(31-2)8-9-22(32-3)26(25)27(19)34-23/h5-9,14-16H,10-13H2,1-4H3 JZQDLLZYRAQHNX-UHFFFAOYSA-N 50562211 CHEMBL4798948 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562211 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562211&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162676169 461832603 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391470 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cc(Cl)cc(c1)N1CCN(C)CC1 InChI=1S/C27H27ClN2O5/c1-29-7-9-30(10-8-29)18-12-16(11-17(28)13-18)23-15-20(31)19-14-24(34-4)25-21(32-2)5-6-22(33-3)26(25)27(19)35-23/h5-6,11-15H,7-10H2,1-4H3 SEYBJARSCAYWJT-UHFFFAOYSA-N 50562212 CHEMBL4778382 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562212 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562212&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162644512 461832604 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391471 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(c1)N1CCOCC1 InChI=1S/C26H25NO6/c1-29-20-7-8-21(30-2)25-24(20)23(31-3)14-18-19(28)15-22(33-26(18)25)16-5-4-6-17(13-16)27-9-11-32-12-10-27/h4-8,13-15H,9-12H2,1-3H3 IGLXPSUCFZANQH-UHFFFAOYSA-N 50562213 CHEMBL4740535 Cytochrome P450 1A1 Homo sapiens 133 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562213 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562213&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162644973 461832605 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391472 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(cc1)N1CCN(C)CC1 InChI=1S/C27H28N2O5/c1-28-11-13-29(14-12-28)18-7-5-17(6-8-18)23-16-20(30)19-15-24(33-4)25-21(31-2)9-10-22(32-3)26(25)27(19)34-23/h5-10,15-16H,11-14H2,1-4H3 XXGYKUVWHMEKFY-UHFFFAOYSA-N 50562214 CHEMBL4760296 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562214 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562214&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162657801 461832606 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391473 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 80 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391474 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2cc[nH]c2c1 InChI=1S/C24H19NO5/c1-27-18-6-7-19(28-2)23-22(18)21(29-3)11-15-17(26)12-20(30-24(15)23)14-5-4-13-8-9-25-16(13)10-14/h4-12,25H,1-3H3 JYZOEHADHLMAAF-UHFFFAOYSA-N 50562215 CHEMBL4746733 Cytochrome P450 1A1 Homo sapiens 142 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562215 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562215&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533898 461832607 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391475 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2[nH]cnc2c1 InChI=1S/C23H18N2O5/c1-27-17-6-7-18(28-2)22-21(17)20(29-3)9-13-16(26)10-19(30-23(13)22)12-4-5-14-15(8-12)25-11-24-14/h4-11H,1-3H3,(H,24,25) BAMQOYAAMFNIHD-UHFFFAOYSA-N 50562216 CHEMBL4745122 Cytochrome P450 1A1 Homo sapiens 42 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562216 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562216&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533892 461832608 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391476 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc2[nH]ncc2c1 InChI=1S/C23H18N2O5/c1-27-17-6-7-18(28-2)22-21(17)20(29-3)9-14-16(26)10-19(30-23(14)22)12-4-5-15-13(8-12)11-24-25-15/h4-11H,1-3H3,(H,24,25) IFXZYCZEKZUTRB-UHFFFAOYSA-N 50562217 CHEMBL4759437 Cytochrome P450 1A1 Homo sapiens 1.6 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562217 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562217&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533893 461832609 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391477 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc2ncccc2c1 InChI=1S/C25H19NO5/c1-28-19-8-9-20(29-2)24-23(19)22(30-3)12-16-18(27)13-21(31-25(16)24)15-6-7-17-14(11-15)5-4-10-26-17/h4-13H,1-3H3 SDAWPFZDSWMYJS-UHFFFAOYSA-N 50562218 CHEMBL4753629 Cytochrome P450 1A1 Homo sapiens 21 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562218 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562218&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533894 461832610 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391478 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc2ccccc2n1 InChI=1S/C25H19NO5/c1-28-19-10-11-20(29-2)24-23(19)22(30-3)12-15-18(27)13-21(31-25(15)24)17-9-8-14-6-4-5-7-16(14)26-17/h4-13H,1-3H3 AUWYCDXSGWMWBW-UHFFFAOYSA-N 50562219 CHEMBL4742050 Cytochrome P450 1A1 Homo sapiens 118 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562219 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562219&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533890 461832611 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391479 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1c[nH]c2ncccc12 InChI=1S/C23H18N2O5/c1-27-16-6-7-17(28-2)21-20(16)19(29-3)9-13-15(26)10-18(30-22(13)21)14-11-25-23-12(14)5-4-8-24-23/h4-11H,1-3H3,(H,24,25) IPUCXNIZMLPMNK-UHFFFAOYSA-N 50562220 CHEMBL4795310 Cytochrome P450 1A1 Homo sapiens 24 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562220 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562220&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533896 461832612 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391480 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1c[nH]c2ccccc12 InChI=1S/C24H19NO5/c1-27-18-8-9-19(28-2)23-22(18)21(29-3)10-14-17(26)11-20(30-24(14)23)15-12-25-16-7-5-4-6-13(15)16/h4-12,25H,1-3H3 LESNIKLFCUWFHE-UHFFFAOYSA-N 50562221 CHEMBL4753083 Cytochrome P450 1A1 Homo sapiens 17 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562221 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562221&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533895 461832613 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391481 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc2ccccc2o1 InChI=1S/C24H18O6/c1-26-17-8-9-18(27-2)23-22(17)21(28-3)11-14-15(25)12-20(30-24(14)23)19-10-13-6-4-5-7-16(13)29-19/h4-12H,1-3H3 RCHDZWJHDZYXRQ-UHFFFAOYSA-N 50562222 CHEMBL4747913 Cytochrome P450 1A1 Homo sapiens 10 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562222 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562222&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162649903 461832614 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391482 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccco1 InChI=1S/C20H16O6/c1-22-14-6-7-15(23-2)19-18(14)17(24-3)9-11-12(21)10-16(26-20(11)19)13-5-4-8-25-13/h4-10H,1-3H3 BMKHLBYRDLCJKA-UHFFFAOYSA-N 50562223 CHEMBL4744690 Cytochrome P450 1A1 Homo sapiens 14 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562223 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562223&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162648250 461832615 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391483 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccs1 InChI=1S/C20H16O5S/c1-22-13-6-7-14(23-2)19-18(13)16(24-3)9-11-12(21)10-15(25-20(11)19)17-5-4-8-26-17/h4-10H,1-3H3 CMWVVGFRRJMPAE-UHFFFAOYSA-N 50562224 CHEMBL4746097 Cytochrome P450 1A1 Homo sapiens 4.4 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562224 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562224&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162648211 461832616 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391484 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cscn1 InChI=1S/C19H15NO5S/c1-22-13-4-5-14(23-2)18-17(13)16(24-3)6-10-12(21)7-15(25-19(10)18)11-8-26-9-20-11/h4-9H,1-3H3 OSRGUNZTGURBHR-UHFFFAOYSA-N 50562225 CHEMBL4781932 Cytochrome P450 1A1 Homo sapiens 3.1 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562225 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562225&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533891 461832617 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391485 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccnnc1 InChI=1S/C20H16N2O5/c1-24-14-4-5-15(25-2)19-18(14)17(26-3)8-12-13(23)9-16(27-20(12)19)11-6-7-21-22-10-11/h4-10H,1-3H3 DRMRRAWJDOQLKK-UHFFFAOYSA-N 50562226 CHEMBL4749988 Cytochrome P450 1A1 Homo sapiens 126 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562226 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562226&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 141533899 461832618 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391486 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccnc1 InChI=1S/C21H17NO5/c1-24-15-6-7-16(25-2)20-19(15)18(26-3)9-13-14(23)10-17(27-21(13)20)12-5-4-8-22-11-12/h4-11H,1-3H3 LMALGKIXBMWJKE-UHFFFAOYSA-N 50562227 CHEMBL4781895 Cytochrome P450 1A1 Homo sapiens 7.6 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562227 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562227&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162664846 461832619 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391487 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccncc1 InChI=1S/C21H17NO5/c1-24-15-4-5-16(25-2)20-19(15)18(26-3)10-13-14(23)11-17(27-21(13)20)12-6-8-22-9-7-12/h4-11H,1-3H3 UMOCVYFTSVZZHK-UHFFFAOYSA-N 50562228 CHEMBL4744264 Cytochrome P450 1A1 Homo sapiens 40 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562228 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562228&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162645738 461832620 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391488 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccn1 InChI=1S/C21H17NO5/c1-24-15-7-8-16(25-2)20-19(15)18(26-3)10-12-14(23)11-17(27-21(12)20)13-6-4-5-9-22-13/h4-11H,1-3H3 PNRMQAAWCOUZQV-UHFFFAOYSA-N 50562229 CHEMBL4755282 Cytochrome P450 1A1 Homo sapiens 5.4 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562229 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562229&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162655045 461832621 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391489 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(F)c1 InChI=1S/C21H16FNO5/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)7-13-14(24)8-17(28-21(13)20)11-6-12(22)10-23-9-11/h4-10H,1-3H3 KDLAGYSQQQFFSB-UHFFFAOYSA-N 50562230 CHEMBL4759778 Cytochrome P450 1A1 Homo sapiens 18 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562230 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562230&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162658116 461832622 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391490 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(Br)c1 InChI=1S/C21H16BrNO5/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)7-13-14(24)8-17(28-21(13)20)11-6-12(22)10-23-9-11/h4-10H,1-3H3 WXYUHKMNSSAQLB-UHFFFAOYSA-N 50562231 CHEMBL4750829 Cytochrome P450 1A1 Homo sapiens 8.0 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562231 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562231&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162652302 461832623 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391493 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cncc(c1)C(O)=O InChI=1S/C22H17NO7/c1-27-15-4-5-16(28-2)20-19(15)18(29-3)7-13-14(24)8-17(30-21(13)20)11-6-12(22(25)26)10-23-9-11/h4-10H,1-3H3,(H,25,26) CRLCUIGNIXBPIV-UHFFFAOYSA-N 50562234 CHEMBL4763388 Cytochrome P450 1A1 Homo sapiens 86 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562234 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562234&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162660189 461832626 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391491 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cncc(C)c1 InChI=1S/C22H19NO5/c1-12-7-13(11-23-10-12)18-9-15(24)14-8-19(27-4)20-16(25-2)5-6-17(26-3)21(20)22(14)28-18/h5-11H,1-4H3 JXWSDBRXIIKCBC-UHFFFAOYSA-N 50562232 CHEMBL4791264 Cytochrome P450 1A1 Homo sapiens 6.9 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562232 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562232&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162672095 461832624 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391492 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(N)c1 InChI=1S/C21H18N2O5/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)7-13-14(24)8-17(28-21(13)20)11-6-12(22)10-23-9-11/h4-10H,22H2,1-3H3 UJTZRINRMALHTE-UHFFFAOYSA-N 50562233 CHEMBL4741985 Cytochrome P450 1A1 Homo sapiens 19 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562233 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562233&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162645499 461832625 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391494 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cncc(O)c1 InChI=1S/C21H17NO6/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)7-13-14(24)8-17(28-21(13)20)11-6-12(23)10-22-9-11/h4-10,23H,1-3H3 JFOHJNGPAABXQF-UHFFFAOYSA-N 50562235 CHEMBL4781446 Cytochrome P450 1A1 Homo sapiens 81 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562235 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562235&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162664122 461832627 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391495 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(N)nc1 InChI=1S/C21H18N2O5/c1-25-14-5-6-15(26-2)20-19(14)17(27-3)8-12-13(24)9-16(28-21(12)20)11-4-7-18(22)23-10-11/h4-10H,1-3H3,(H2,22,23) GPLYKMHWSQLSOG-UHFFFAOYSA-N 50562236 CHEMBL4745341 Cytochrome P450 1A1 Homo sapiens 31 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562236 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562236&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162649088 461832628 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391496 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(O)nc1 InChI=1S/C21H17NO6/c1-25-14-5-6-15(26-2)20-19(14)17(27-3)8-12-13(23)9-16(28-21(12)20)11-4-7-18(24)22-10-11/h4-10H,1-3H3,(H,22,24) ZCAWXURVSBHJFM-UHFFFAOYSA-N 50562237 CHEMBL4758643 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562237 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562237&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162658154 461832629 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391497 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1O InChI=1S/C21H17NO6/c1-25-14-6-7-15(26-2)19-18(14)17(27-3)9-12-13(23)10-16(28-20(12)19)11-5-4-8-22-21(11)24/h4-10H,1-3H3,(H,22,24) VUAAPEQWEPEZIZ-UHFFFAOYSA-N 50562238 CHEMBL4740715 Cytochrome P450 1A1 Homo sapiens 152 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562238 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562238&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162645014 461832630 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391498 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1N InChI=1S/C21H18N2O5/c1-25-14-6-7-15(26-2)19-18(14)17(27-3)9-12-13(24)10-16(28-20(12)19)11-5-4-8-23-21(11)22/h4-10H,1-3H3,(H2,22,23) DSJRADYYBMJOSF-UHFFFAOYSA-N 50562239 CHEMBL4746672 Cytochrome P450 1A1 Homo sapiens 137 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562239 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562239&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 147420495 461832631 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391499 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccnc1Br InChI=1S/C21H16BrNO5/c1-25-14-6-7-15(26-2)19-18(14)17(27-3)9-12-13(24)10-16(28-20(12)19)11-5-4-8-23-21(11)22/h4-10H,1-3H3 MTJIUNYQSRNJJL-UHFFFAOYSA-N 50562240 CHEMBL4754216 Cytochrome P450 1A1 Homo sapiens 61 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562240 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562240&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162654472 461832632 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391500 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(F)c1 InChI=1S/C21H16FNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3 LHRPJIMQBDPLLG-UHFFFAOYSA-N 50562241 CHEMBL4799346 Cytochrome P450 1A1 Homo sapiens 39 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562241 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562241&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162677281 461832633 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391501 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(Cl)c1 InChI=1S/C21H16ClNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3 LRZWKMMMWDGUNO-UHFFFAOYSA-N 50562242 CHEMBL4799305 Cytochrome P450 1A1 Homo sapiens 92 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562242 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562242&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162676944 461832634 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391502 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(Br)c1 InChI=1S/C21H16BrNO5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3 IROARLRLUGTNMH-UHFFFAOYSA-N 50562243 CHEMBL4782753 Cytochrome P450 1A1 Homo sapiens 27 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562243 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562243&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162664371 461832635 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391503 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(O)c1 InChI=1S/C21H17NO6/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(23)10-16(28-21(12)20)11-6-7-22-18(24)8-11/h4-10H,1-3H3,(H,22,24) SXIACZXXBHCKIF-UHFFFAOYSA-N 50562244 CHEMBL4740805 Cytochrome P450 1A1 Homo sapiens 232 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562244 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562244&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162644587 461832636 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391504 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccnc(N)c1 InChI=1S/C21H18N2O5/c1-25-14-4-5-15(26-2)20-19(14)17(27-3)9-12-13(24)10-16(28-21(12)20)11-6-7-23-18(22)8-11/h4-10H,1-3H3,(H2,22,23) DKDLORLKLFRFBC-UHFFFAOYSA-N 50562245 CHEMBL4740802 Cytochrome P450 1A1 Homo sapiens 15 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562245 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562245&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 147376647 461832637 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391505 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccncc1N InChI=1S/C21H18N2O5/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)8-12-14(24)9-17(28-21(12)20)11-6-7-23-10-13(11)22/h4-10H,22H2,1-3H3 AWFOTJAWEAPYQF-UHFFFAOYSA-N 50562246 CHEMBL4746873 Cytochrome P450 1A1 Homo sapiens 32 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562246 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562246&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162650346 461832638 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391506 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(N)n1 InChI=1S/C21H18N2O5/c1-25-14-7-8-15(26-2)20-19(14)17(27-3)9-11-13(24)10-16(28-21(11)20)12-5-4-6-18(22)23-12/h4-10H,1-3H3,(H2,22,23) QYJWXXOTBDBREU-UHFFFAOYSA-N 50562247 CHEMBL4761904 Cytochrome P450 1A1 Homo sapiens 57 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562247 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562247&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162659716 461832639 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391507 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(O)n1 InChI=1S/C21H17NO6/c1-25-14-7-8-15(26-2)20-19(14)17(27-3)9-11-13(23)10-16(28-21(11)20)12-5-4-6-18(24)22-12/h4-10H,1-3H3,(H,22,24) DTNCOBKQVBTFRR-UHFFFAOYSA-N 50562248 CHEMBL4745897 Cytochrome P450 1A1 Homo sapiens 323 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562248 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562248&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162648739 461832640 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391508 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(C)n1 InChI=1S/C22H19NO5/c1-12-6-5-7-14(23-12)18-11-15(24)13-10-19(27-4)20-16(25-2)8-9-17(26-3)21(20)22(13)28-18/h5-11H,1-4H3 FSHGHTUKHMNPQN-UHFFFAOYSA-N 50562249 CHEMBL4750507 Cytochrome P450 1A1 Homo sapiens 20 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562249 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562249&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162650932 461832641 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391509 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(F)n1 InChI=1S/C21H16FNO5/c1-25-14-7-8-15(26-2)20-19(14)17(27-3)9-11-13(24)10-16(28-21(11)20)12-5-4-6-18(22)23-12/h4-10H,1-3H3 RVSRTPVRUHIBTO-UHFFFAOYSA-N 50562250 CHEMBL4799247 Cytochrome P450 1A1 Homo sapiens 2.3 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562250 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562250&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162676492 461832642 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391510 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cccc(Cl)n1 InChI=1S/C21H16ClNO5/c1-25-14-7-8-15(26-2)20-19(14)17(27-3)9-11-13(24)10-16(28-21(11)20)12-5-4-6-18(22)23-12/h4-10H,1-3H3 ZHLBWVHAQORONZ-UHFFFAOYSA-N 50562251 CHEMBL4759410 Cytochrome P450 1A1 Homo sapiens 5.7 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562251 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562251&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162657459 461832643 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391511 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(Cl)cn1 InChI=1S/C21H16ClNO5/c1-25-15-6-7-16(26-2)20-19(15)18(27-3)8-12-14(24)9-17(28-21(12)20)13-5-4-11(22)10-23-13/h4-10H,1-3H3 MVECGIRDEOUDKZ-UHFFFAOYSA-N 50562252 CHEMBL4798651 Cytochrome P450 1A1 Homo sapiens 1.6 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562252 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562252&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162675468 461832644 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391512 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1cc(Cl)ccn1 InChI=1S/C21H16ClNO5/c1-25-15-4-5-16(26-2)20-19(15)18(27-3)9-12-14(24)10-17(28-21(12)20)13-8-11(22)6-7-23-13/h4-10H,1-3H3 SBJLUOMJLKMCLH-UHFFFAOYSA-N 50562253 CHEMBL4798694 Cytochrome P450 1A1 Homo sapiens 9.9 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562253 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562253&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162675684 461832645 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391513 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(F)cn1 InChI=1S/C21H16FNO5/c1-25-15-6-7-16(26-2)20-19(15)18(27-3)8-12-14(24)9-17(28-21(12)20)13-5-4-11(22)10-23-13/h4-10H,1-3H3 XSYRPTQXBMWIDY-UHFFFAOYSA-N 50562254 CHEMBL4749123 Cytochrome P450 1A1 Homo sapiens 17 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562254 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562254&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162650115 461832646 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391514 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(Br)cn1 InChI=1S/C21H16BrNO5/c1-25-15-6-7-16(26-2)20-19(15)18(27-3)8-12-14(24)9-17(28-21(12)20)13-5-4-11(22)10-23-13/h4-10H,1-3H3 IDDUSDOHMRMLKJ-UHFFFAOYSA-N 50562255 CHEMBL4753119 Cytochrome P450 1A1 Homo sapiens 39 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562255 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562255&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162653487 461832647 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51391515 COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccc(N)cn1 InChI=1S/C21H18N2O5/c1-25-15-6-7-16(26-2)20-19(15)18(27-3)8-12-14(24)9-17(28-21(12)20)13-5-4-11(22)10-23-13/h4-10H,22H2,1-3H3 HOIMGSMLKYBLLG-UHFFFAOYSA-N 50562256 CHEMBL4792471 Cytochrome P450 1A1 Homo sapiens 67 ChEMBL 10.1016/j.ejmech.2020.112895 10.7270/Q2KW5KS3 33069055 Dong, J; Huang, G; Cui, Q; Meng, Q; Li, S; Cui, J Shanghai Jiao Tong University http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50562256 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50562256&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162670477 461832648 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51365959 CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 QHMBSVQNZZTUGM-ZWKOTPCHSA-N 50318484 2-((1R,6R)-6-Isopropenyl-3-methyl-cyclohex-2-enyl)-5-pentyl-benzene-1,3-diol::CANNABIDIOL::CHEMBL190461 Cytochrome P450 1A1 Homo sapiens 160 ChEMBL 10.1021/acs.jmedchem.0c00724 10.7270/Q2697778 32804502 Nelson, KM; Bisson, J; Singh, G; Graham, JG; Chen, SN; Friesen, JB; Dahlin, JL; Niemitz, M; Walters, MA; Pauli, GF University of Minnesota http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50318484 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50318484&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search P0T 8FX8,7TE8,8FXG,6U88,6U8A,7T37 644019 104152845 69478 CHEMBL190461 4150 C07578 ZINC04097406 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355277 O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1 InChI=1S/C17H10O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-10H NQNOTBRHBRJKKH-UHFFFAOYSA-N 50548258 LANCEOLATIN B Cytochrome P450 1A1 Homo sapiens 14400 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548258 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548258&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10978265 461678598 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355278 COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccccc1 InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11- IHWPQGIYXJKCOV-PTNGSMBKSA-N 50548259 Pongamol Cytochrome P450 1A1 Homo sapiens 10200 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548259 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548259&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5320675 461678599 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355279 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 IGFBIJDAWSAJIF-UHFFFAOYSA-N 50548260 Pongapin Cytochrome P450 1A1 Homo sapiens 14800 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548260 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548260&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3083586 461678600 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355310 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccccc1 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 LKPQNZRGGNOPPU-UHFFFAOYSA-N 50548261 Karanjin Cytochrome P450 1A1 Homo sapiens 30 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548261 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548261&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 100633 461678601 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355311 COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccccc1 InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11- IHWPQGIYXJKCOV-PTNGSMBKSA-N 50548259 Pongamol Cytochrome P450 1A1 Homo sapiens 4400 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548259 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548259&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5320675 461678599 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355312 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 IGFBIJDAWSAJIF-UHFFFAOYSA-N 50548260 Pongapin Cytochrome P450 1A1 Homo sapiens 20 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548260 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548260&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3083586 461678600 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355313 COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccc2OCOc2c1 InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9- UGTDFAIKXQRVER-ZROIWOOFSA-N 50548262 Ovalitenone Cytochrome P450 1A1 Homo sapiens 480 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548262 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548262&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10947732 461678602 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355314 Oc1cccc(c1)-c1cc(=O)c2ccc3occc3c2o1 InChI=1S/C17H10O4/c18-11-3-1-2-10(8-11)16-9-14(19)12-4-5-15-13(6-7-20-15)17(12)21-16/h1-9,18H DPEBAAUPCCEJDT-UHFFFAOYSA-N 50548263 CHEMBL4763663 Cytochrome P450 1A1 Homo sapiens 240 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548263 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548263&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11054992 461678603 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355315 COc1c(ccc2occc12)-c1cc(-c2ccccc2)n(n1)-c1ccc(cc1)C#N InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)22-15-23(18-5-3-2-4-6-18)28(27-22)19-9-7-17(16-26)8-10-19/h2-15H,1H3 MEXURXCEUNSVJA-UHFFFAOYSA-N 50548266 CHEMBL4740121 Cytochrome P450 1A1 Homo sapiens 490 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548266 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548266&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162644834 461678606 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355316 O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1 InChI=1S/C17H10O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-10H NQNOTBRHBRJKKH-UHFFFAOYSA-N 50548258 LANCEOLATIN B Cytochrome P450 1A1 Homo sapiens 20 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548258 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548258&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10978265 461678598 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355317 O=c1cc(oc2c3ccoc3ccc12)-c1ccc2OCOc2c1 InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 OLRNTGNFKYRPHW-UHFFFAOYSA-N 50548264 Pongaglabrone Cytochrome P450 1A1 Homo sapiens 6400 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548264 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548264&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10957726 461678604 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355318 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355319 COc1c(ccc2occc12)-c1cc(nn1-c1ccc(cc1)C#N)-c1ccccc1 InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)23-15-22(18-5-3-2-4-6-18)27-28(23)19-9-7-17(16-26)8-10-19/h2-15H,1H3 KULLUQBZTBYETK-UHFFFAOYSA-N 50548265 CHEMBL4793151 Cytochrome P450 1A1 Homo sapiens 8600 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548265 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548265&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162671729 461678605 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355330 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccccc1 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 LKPQNZRGGNOPPU-UHFFFAOYSA-N 50548261 Karanjin Cytochrome P450 1A1 Homo sapiens 2700 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548261 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548261&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 100633 461678601 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355331 COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccccc1 InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11- IHWPQGIYXJKCOV-PTNGSMBKSA-N 50548259 Pongamol Cytochrome P450 1A1 Homo sapiens 2400 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548259 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548259&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5320675 461678599 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355332 COc1c(oc2c3ccoc3ccc2c1=O)-c1ccc2OCOc2c1 InChI=1S/C19H12O6/c1-21-19-16(20)12-3-5-13-11(6-7-22-13)18(12)25-17(19)10-2-4-14-15(8-10)24-9-23-14/h2-8H,9H2,1H3 IGFBIJDAWSAJIF-UHFFFAOYSA-N 50548260 Pongapin Cytochrome P450 1A1 Homo sapiens 71 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548260 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548260&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 3083586 461678600 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355333 COc1c(ccc2occc12)C(=O)\C=C(/O)c1ccc2OCOc2c1 InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-9,20H,10H2,1H3/b14-9- UGTDFAIKXQRVER-ZROIWOOFSA-N 50548262 Ovalitenone Cytochrome P450 1A1 Homo sapiens 280 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548262 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548262&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10947732 461678602 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355334 Oc1cccc(c1)-c1cc(=O)c2ccc3occc3c2o1 InChI=1S/C17H10O4/c18-11-3-1-2-10(8-11)16-9-14(19)12-4-5-15-13(6-7-20-15)17(12)21-16/h1-9,18H DPEBAAUPCCEJDT-UHFFFAOYSA-N 50548263 CHEMBL4763663 Cytochrome P450 1A1 Homo sapiens 690 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548263 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548263&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11054992 461678603 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355335 O=c1cc(oc2c3ccoc3ccc12)-c1ccccc1 InChI=1S/C17H10O3/c18-14-10-16(11-4-2-1-3-5-11)20-17-12(14)6-7-15-13(17)8-9-19-15/h1-10H NQNOTBRHBRJKKH-UHFFFAOYSA-N 50548258 LANCEOLATIN B Cytochrome P450 1A1 Homo sapiens 76 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548258 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548258&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10978265 461678598 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355336 O=c1cc(oc2c3ccoc3ccc12)-c1ccc2OCOc2c1 InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 OLRNTGNFKYRPHW-UHFFFAOYSA-N 50548264 Pongaglabrone Cytochrome P450 1A1 Homo sapiens 8200 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548264 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548264&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10957726 461678604 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355337 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 50 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355338 COc1c(ccc2occc12)-c1cc(nn1-c1ccc(cc1)C#N)-c1ccccc1 InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)23-15-22(18-5-3-2-4-6-18)27-28(23)19-9-7-17(16-26)8-10-19/h2-15H,1H3 KULLUQBZTBYETK-UHFFFAOYSA-N 50548265 CHEMBL4793151 Cytochrome P450 1A1 Homo sapiens 6800 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548265 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548265&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162671729 461678605 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51355339 COc1c(ccc2occc12)-c1cc(-c2ccccc2)n(n1)-c1ccc(cc1)C#N InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)22-15-23(18-5-3-2-4-6-18)28(27-22)19-9-7-17(16-26)8-10-19/h2-15H,1H3 MEXURXCEUNSVJA-UHFFFAOYSA-N 50548266 CHEMBL4740121 Cytochrome P450 1A1 Homo sapiens 280 ChEMBL 10.1016/j.bmc.2018.11.013 10.7270/Q20V8HDV 30448188 Sharma, R; Williams, IS; Gatchie, L; Sonawane, VR; Chaudhuri, B; Bharate, SB CSIR-Indian Institute of Integrative Medicine http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50548266 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50548266&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 162644834 461678606 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 1187529 COc1c2ccoc2cc2oc(C)cc(=O)c12 InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 NZVQLVGOZRELTG-UHFFFAOYSA-N 50051349 4-Methoxy-7-methyl-furo[3,2-g]chromen-5-one::CHEMBL45176::US11396516, Example visnagin CYP1A Homo sapiens 240 US Patent 10.7270/Q2FT8Q87 aid1806679 US11396516 Peterson, RT; Asnani, A; Liu, Y; Zheng, B; Wang, Y The General Hospital Corporation http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50051349 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=CYP1A&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50051349&enzyme=CYP1A&column=ki&startPg=0&Increment=50&submit=Search 6716 103948347 CHEMBL45176 433 C09049 ZINC00120179 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 1187530 CC(C)(C)OC(=O)NCCCOc1c2ccoc2cc2oc(=O)ccc12 InChI=1S/C19H21NO6/c1-19(2,3)26-18(22)20-8-4-9-24-17-12-5-6-16(21)25-15(12)11-14-13(17)7-10-23-14/h5-7,10-11H,4,8-9H2,1-3H3,(H,20,22) PVEXJCCCVUMMDQ-UHFFFAOYSA-N 562067 US11396516, Example 2 CYP1A Homo sapiens 1600 US Patent 10.7270/Q2FT8Q87 aid1806679 US11396516 Peterson, RT; Asnani, A; Liu, Y; Zheng, B; Wang, Y The General Hospital Corporation http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=562067 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=CYP1A&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=562067&enzyme=CYP1A&column=ki&startPg=0&Increment=50&submit=Search 142498993 472623639 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51526991 Cc1sc2[nH]c(CNc3ccc(F)cc3)nc(=O)c2c1C InChI=1S/C15H14FN3OS/c1-8-9(2)21-15-13(8)14(20)18-12(19-15)7-17-11-5-3-10(16)4-6-11/h3-6,17H,7H2,1-2H3,(H,18,19,20) XLYVJCXEFBYGQC-UHFFFAOYSA-N 50614376 CHEMBL5281041 Cytochrome P450 1A1 Homo sapiens 700 ChEMBL 10.7270/Q2736W53 26994845 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50614376 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50614376&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 16044707 494504124 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51526992 Cc1ccc(cc1N)-c1cc2cc(F)ccc2[nH]1 InChI=1S/C15H13FN2/c1-9-2-3-10(7-13(9)17)15-8-11-6-12(16)4-5-14(11)18-15/h2-8,18H,17H2,1H3 NEGVDLKFLSDEPA-UHFFFAOYSA-N 50614377 CHEMBL5269680 Cytochrome P450 1A1 Homo sapiens 130 ChEMBL 10.7270/Q2736W53 26994845 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50614377 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50614377&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 82044423 494504125 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51526993 Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1 InChI=1S/C16H15ClN4O/c1-10-7-11(2)21-15(20-10)14(9-19-21)16(22)18-8-12-3-5-13(17)6-4-12/h3-7,9H,8H2,1-2H3,(H,18,22) MXEPVTJXONEJLT-UHFFFAOYSA-N 50614378 CHEMBL1574526 Cytochrome P450 1A1 Homo sapiens 10000 ChEMBL 10.7270/Q2736W53 26994845 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50614378 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50614378&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1097825 494504126 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51526994 Cc1cc(C)n(n1)C(=O)CCn1nc(C)c(Cl)c1C InChI=1S/C13H17ClN4O/c1-8-7-9(2)18(15-8)12(19)5-6-17-11(4)13(14)10(3)16-17/h7H,5-6H2,1-4H3 IIIZXJBAFDSPMT-UHFFFAOYSA-N 50614379 CHEMBL5290507 Cytochrome P450 1A1 Homo sapiens 10000 ChEMBL 10.7270/Q2736W53 26994845 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50614379 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50614379&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 15943589 494504127 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51526995 Nc1cc(ccc1F)-c1cc2cc(F)ccc2[nH]1 InChI=1S/C14H10F2N2/c15-10-2-4-13-9(5-10)7-14(18-13)8-1-3-11(16)12(17)6-8/h1-7,18H,17H2 ITUQGVCEABCIAS-UHFFFAOYSA-N 50614380 CHEMBL5289750 Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.7270/Q2736W53 26994845 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50614380 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50614380&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 39348091 494504128 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51449476 CC(C)CN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(Cl)cc(Cl)c1 InChI=1S/C19H20Cl2N2O4S/c1-13(2)12-22-7-8-23(19(22)24)16-3-5-18(6-4-16)28(25,26)27-17-10-14(20)9-15(21)11-17/h3-6,9-11,13H,7-8,12H2,1-2H3 CLEHGJWTYVZHIH-UHFFFAOYSA-N 50585331 CHEMBL5073496 Cytochrome P450 1A1 Homo sapiens 500 ChEMBL 10.1016/j.ejmech.2021.114003 10.7270/Q2BK1H8R 34839998 Bouzriba, C; Chavez Alvarez, AC; Gagné-Boulet, M; Ouellette, V; Lacroix, J; Côté, MF; C-Gaudreault, R; Fortin, S Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50585331 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50585331&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71532520 476021418 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51449477 CC(C)CN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(Br)cc(Br)c1 InChI=1S/C19H20Br2N2O4S/c1-13(2)12-22-7-8-23(19(22)24)16-3-5-18(6-4-16)28(25,26)27-17-10-14(20)9-15(21)11-17/h3-6,9-11,13H,7-8,12H2,1-2H3 COJDXDDNVZNFOK-UHFFFAOYSA-N 50585332 CHEMBL5077719 Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.1016/j.ejmech.2021.114003 10.7270/Q2BK1H8R 34839998 Bouzriba, C; Chavez Alvarez, AC; Gagné-Boulet, M; Ouellette, V; Lacroix, J; Côté, MF; C-Gaudreault, R; Fortin, S Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50585332 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50585332&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71532521 476021419 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51449478 COc1cc(OS(=O)(=O)c2ccc(cc2)N2CCN(CC(C)C)C2=O)cc(OC)c1OC InChI=1S/C22H28N2O7S/c1-15(2)14-23-10-11-24(22(23)25)16-6-8-18(9-7-16)32(26,27)31-17-12-19(28-3)21(30-5)20(13-17)29-4/h6-9,12-13,15H,10-11,14H2,1-5H3 GYHUMKRAZRUUCH-UHFFFAOYSA-N 50585333 CHEMBL5084275 Cytochrome P450 1A1 Homo sapiens 1700 ChEMBL 10.1016/j.ejmech.2021.114003 10.7270/Q2BK1H8R 34839998 Bouzriba, C; Chavez Alvarez, AC; Gagné-Boulet, M; Ouellette, V; Lacroix, J; Côté, MF; C-Gaudreault, R; Fortin, S Universit£ Laval http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50585333 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50585333&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 71532522 476021420 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51455765 CCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1 REOZWEGFPHTFEI-JKSUJKDBSA-N 50532215 CBD-V::CBDV::Cannabidivarin::GWP42006 Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.7270/Q2057KWP 33356248 Sampson, PB Scientus Pharma Inc. http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50532215 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50532215&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11601669 440740797 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51455766 CCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1 InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1 REOZWEGFPHTFEI-JKSUJKDBSA-N 50532215 CBD-V::CBDV::Cannabidivarin::GWP42006 Cytochrome P450 1A1 Homo sapiens 1600 ChEMBL 10.7270/Q2057KWP 33356248 Sampson, PB Scientus Pharma Inc. http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50532215 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50532215&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 11601669 440740797 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51479868 N(\N=N\c1ccccc1)c1ccccc1 InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14) ALIFPGGMJDWMJH-UHFFFAOYSA-N 50596487 CHEMBL573540 Cytochrome P450 1A1 Homo sapiens 8000 ChEMBL 10.7270/Q2ZW1QZW 35063631 Moran, R; Nakamura, R; Isovitsch, R; Iimoto, D Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50596487 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50596487&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 8689 482607339 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51479869 Brc1ccc(N\N=N\c2ccc(Br)cc2)cc1 InChI=1S/C12H9Br2N3/c13-9-1-5-11(6-2-9)15-17-16-12-7-3-10(14)4-8-12/h1-8H,(H,15,16) ZGLNQXMMFSBMRV-UHFFFAOYSA-N 50596488 CHEMBL5179953 Cytochrome P450 1A1 Homo sapiens 3000 ChEMBL 10.7270/Q2ZW1QZW 35063631 Moran, R; Nakamura, R; Isovitsch, R; Iimoto, D Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50596488 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50596488&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 277119 482607340 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51479870 CC(=O)c1ccc(N\N=N\c2ccc(cc2)C(C)=O)cc1 InChI=1S/C16H15N3O2/c1-11(20)13-3-7-15(8-4-13)17-19-18-16-9-5-14(6-10-16)12(2)21/h3-10H,1-2H3,(H,17,18) CWHADDRSYYTDOA-UHFFFAOYSA-N 50596489 CHEMBL5194993 Cytochrome P450 1A1 Homo sapiens 4000 ChEMBL 10.7270/Q2ZW1QZW 35063631 Moran, R; Nakamura, R; Isovitsch, R; Iimoto, D Whittier College http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50596489 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50596489&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 290156 482607341 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515583 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 300 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515584 C#Cc1cc2ccc3cccc4ccc(c1)c2c34 InChI=1S/C18H10/c1-2-12-10-15-8-6-13-4-3-5-14-7-9-16(11-12)18(15)17(13)14/h1,3-11H VVMDWPNNECNGTO-UHFFFAOYSA-N 50252423 CHEMBL3215302 Cytochrome P450 1A1 Homo sapiens 151 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50252423 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50252423&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 10846871 401963048 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515585 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 60 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515586 Nc1ccc2[nH]c-3c(CCn4c-3nc3ccccc3c4=O)c2c1 InChI=1S/C18H14N4O/c19-10-5-6-15-13(9-10)11-7-8-22-17(16(11)20-15)21-14-4-2-1-3-12(14)18(22)23/h1-6,9,20H,7-8,19H2 ROZJKNASHFBEGF-UHFFFAOYSA-N 50609917 CHEMBL5269513 Cytochrome P450 1A1 Homo sapiens 2580 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609917 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609917&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171342988 494499665 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515594 CCC\C(=C/COc1c2occc2c(C)c2ccc(=O)oc12)C=C(C)C InChI=1S/C22H24O4/c1-5-6-16(13-14(2)3)9-11-25-22-20-18(10-12-24-20)15(4)17-7-8-19(23)26-21(17)22/h7-10,12-13H,5-6,11H2,1-4H3/b16-9+ OLAUAIDGXDXOCA-CXUHLZMHSA-N 50609918 CHEMBL5290552 Cytochrome P450 1A1 Homo sapiens 7170 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609918 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609918&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171358636 494499666 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515595 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N 11318 1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione::1,3,8-trihydroxy-6-methylanthra-9,10-quinone::CHEMBL289277::Emodin::US20230364057, Compound 242::med.21724, Compound 24 Cytochrome P450 1A1 Homo sapiens 12200 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=11318 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=11318&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search EMO 3BQC,3ED0,3CSD,3Q9W,3Q9X,1F0Q,7WH9,3C13,3PZH,7YB2,3RI3,2RHC,2RHR,2RH4 3220 46511864 42223 CHEMBL289277 DB07715 C10343 ZINC03824868 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515657 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 209 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515658 Clc1cccc(Nc2nc(cs2)-c2nccs2)c1 InChI=1S/C12H8ClN3S2/c13-8-2-1-3-9(6-8)15-12-16-10(7-18-12)11-14-4-5-17-11/h1-7H,(H,15,16) HOWDYBNISFBTJB-UHFFFAOYSA-N 50609919 CHEMBL5276078 Cytochrome P450 1A1 Homo sapiens 262 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609919 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609919&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214642 494499667 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515659 Clc1ccc(Nc2nc(cs2)-c2nccs2)cc1 InChI=1S/C12H8ClN3S2/c13-8-1-3-9(4-2-8)15-12-16-10(7-18-12)11-14-5-6-17-11/h1-7H,(H,15,16) JRUQTPLCBLNIGX-UHFFFAOYSA-N 50609920 CHEMBL5289447 Cytochrome P450 1A1 Homo sapiens 586 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609920 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609920&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214666 494499668 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515660 COc1cccc(Nc2nc(cs2)-c2nccs2)c1 InChI=1S/C13H11N3OS2/c1-17-10-4-2-3-9(7-10)15-13-16-11(8-19-13)12-14-5-6-18-12/h2-8H,1H3,(H,15,16) JKWZQCUWPCQGJF-UHFFFAOYSA-N 50609921 CHEMBL5268347 Cytochrome P450 1A1 Homo sapiens 414 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609921 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609921&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214674 494499669 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515661 Fc1cccc(Nc2nc(cs2)-c2nccs2)c1 InChI=1S/C12H8FN3S2/c13-8-2-1-3-9(6-8)15-12-16-10(7-18-12)11-14-4-5-17-11/h1-7H,(H,15,16) IALVPYOIIOBVIK-UHFFFAOYSA-N 50609922 CHEMBL5278948 Cytochrome P450 1A1 Homo sapiens 994 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609922 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609922&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214681 494499670 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515662 Fc1ccc(Nc2nc(cs2)-c2nccs2)cc1 InChI=1S/C12H8FN3S2/c13-8-1-3-9(4-2-8)15-12-16-10(7-18-12)11-14-5-6-17-11/h1-7H,(H,15,16) JKLORPQQXDJLFW-UHFFFAOYSA-N 50609923 CHEMBL5279084 Cytochrome P450 1A1 Homo sapiens 957 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609923 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609923&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214618 494499671 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515663 COc1cc(Nc2nc(cs2)-c2nccs2)cc(OC)c1 InChI=1S/C14H13N3O2S2/c1-18-10-5-9(6-11(7-10)19-2)16-14-17-12(8-21-14)13-15-3-4-20-13/h3-8H,1-2H3,(H,16,17) SWDMSJVRZISODY-UHFFFAOYSA-N 50609924 CHEMBL5290149 Cytochrome P450 1A1 Homo sapiens 44 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609924 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609924&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214673 494499672 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515664 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nccs2)c1 InChI=1S/C12H7Cl2N3S2/c13-7-3-8(14)5-9(4-7)16-12-17-10(6-19-12)11-15-1-2-18-11/h1-6H,(H,16,17) BEVMNCUXVXPGPP-UHFFFAOYSA-N 50609925 CHEMBL5280516 Cytochrome P450 1A1 Homo sapiens 178 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609925 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609925&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214684 494499673 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515665 Clc1cc(Nc2nc(cs2)-c2nccs2)cc(Cl)c1Cl InChI=1S/C12H6Cl3N3S2/c13-7-3-6(4-8(14)10(7)15)17-12-18-9(5-20-12)11-16-1-2-19-11/h1-5H,(H,17,18) KHOPUVQYPHBWKK-UHFFFAOYSA-N 50609926 CHEMBL5266178 Cytochrome P450 1A1 Homo sapiens 482 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609926 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609926&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214633 494499674 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515666 C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nccs2)cc1 InChI=1S/C16H16N4OS2/c1-3-13(20-6-8-21-9-7-20)4-2-12(1)18-16-19-14(11-23-16)15-17-5-10-22-15/h1-5,10-11H,6-9H2,(H,18,19) UCHPDMNQQMHEDL-UHFFFAOYSA-N 50609927 CHEMBL5287748 Cytochrome P450 1A1 Homo sapiens 994 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609927 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609927&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214605 494499675 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515667 N(c1nc(cs1)-c1nccs1)c1ccc(cc1)-n1ccnc1 InChI=1S/C15H11N5S2/c1-3-12(20-7-5-16-10-20)4-2-11(1)18-15-19-13(9-22-15)14-17-6-8-21-14/h1-10H,(H,18,19) XWXSDNPGIFGIES-UHFFFAOYSA-N 50609928 CHEMBL5279681 Cytochrome P450 1A1 Homo sapiens 11 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609928 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609928&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214617 494499676 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515668 C(c1ccc(Nc2nc(cs2)-c2nccs2)cc1)n1ccnc1 InChI=1S/C16H13N5S2/c1-3-13(4-2-12(1)9-21-7-5-17-11-21)19-16-20-14(10-23-16)15-18-6-8-22-15/h1-8,10-11H,9H2,(H,19,20) FCMDCMRHZDEBSC-UHFFFAOYSA-N 50609929 CHEMBL5280415 Cytochrome P450 1A1 Homo sapiens 70 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609929 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609929&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214701 494499677 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515669 C(c1ccc(Nc2nc(cs2)-c2nccs2)cc1)n1cncn1 InChI=1S/C15H12N6S2/c1-3-12(4-2-11(1)7-21-10-16-9-18-21)19-15-20-13(8-23-15)14-17-5-6-22-14/h1-6,8-10H,7H2,(H,19,20) DWOIASDYIGUZCD-UHFFFAOYSA-N 50609930 CHEMBL5290366 Cytochrome P450 1A1 Homo sapiens 166 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609930 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609930&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214657 494499678 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515670 C1Oc2ccc(Nc3nc(cs3)-c3nccs3)cc2O1 InChI=1S/C13H9N3O2S2/c1-2-10-11(18-7-17-10)5-8(1)15-13-16-9(6-20-13)12-14-3-4-19-12/h1-6H,7H2,(H,15,16) HLVXQMTZCICUFK-UHFFFAOYSA-N 50609931 CHEMBL5278329 Cytochrome P450 1A1 Homo sapiens 93 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609931 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609931&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214694 494499679 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515671 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)c1 InChI=1S/C18H12FN3S2/c19-13-7-4-8-14(9-13)20-18-22-16(11-24-18)17-21-15(10-23-17)12-5-2-1-3-6-12/h1-11H,(H,20,22) ZOERZVPVEHYAIE-UHFFFAOYSA-N 50609932 CHEMBL5272094 Cytochrome P450 1A1 Homo sapiens 1275 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609932 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609932&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214697 494499680 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515672 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)c1 InChI=1S/C17H11FN4S2/c18-11-4-3-5-12(8-11)20-17-22-15(10-24-17)16-21-14(9-23-16)13-6-1-2-7-19-13/h1-10H,(H,20,22) OPVRMIYKTBGNKK-UHFFFAOYSA-N 50609933 CHEMBL5280764 Cytochrome P450 1A1 Homo sapiens 314 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609933 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609933&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171357078 494499681 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515673 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)c1 InChI=1S/C17H11FN4S2/c18-12-4-1-5-13(7-12)20-17-22-15(10-24-17)16-21-14(9-23-16)11-3-2-6-19-8-11/h1-10H,(H,20,22) VVOLLBMZSTWAHY-UHFFFAOYSA-N 50609934 CHEMBL5287897 Cytochrome P450 1A1 Homo sapiens 30 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609934 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609934&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214685 494499682 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515674 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)c1 InChI=1S/C17H11FN4S2/c18-12-2-1-3-13(8-12)20-17-22-15(10-24-17)16-21-14(9-23-16)11-4-6-19-7-5-11/h1-10H,(H,20,22) OOFIVIGMUKFXHE-UHFFFAOYSA-N 50609935 CHEMBL5287228 Cytochrome P450 1A1 Homo sapiens 75 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609935 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609935&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214702 494499683 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515675 Cc1sc(nc1-c1ccncc1)-c1csc(Nc2cccc(F)c2)n1 InChI=1S/C18H13FN4S2/c1-11-16(12-5-7-20-8-6-12)23-17(25-11)15-10-24-18(22-15)21-14-4-2-3-13(19)9-14/h2-10H,1H3,(H,21,22) RQVONYSISHGMBX-UHFFFAOYSA-N 50609936 CHEMBL5275310 Cytochrome P450 1A1 Homo sapiens 105 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609936 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609936&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171355084 494499684 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515676 CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cccc(F)c2)n1 InChI=1S/C20H16FN3S2/c1-2-17-18(13-7-4-3-5-8-13)24-19(26-17)16-12-25-20(23-16)22-15-10-6-9-14(21)11-15/h3-12H,2H2,1H3,(H,22,23) USAWQYSNSMGYSO-UHFFFAOYSA-N 50609937 CHEMBL5267964 Cytochrome P450 1A1 Homo sapiens 246 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609937 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609937&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214611 494499685 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515677 CC(C)c1sc(nc1-c1ccccc1)-c1csc(Nc2cccc(F)c2)n1 InChI=1S/C21H18FN3S2/c1-13(2)19-18(14-7-4-3-5-8-14)25-20(27-19)17-12-26-21(24-17)23-16-10-6-9-15(22)11-16/h3-13H,1-2H3,(H,23,24) BWTASRQWAGDHFT-UHFFFAOYSA-N 50609938 CHEMBL5268218 Cytochrome P450 1A1 Homo sapiens 7118 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609938 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609938&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214693 494499686 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515678 Fc1cccc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c1 InChI=1S/C24H16FN3S2/c25-18-12-7-13-19(14-18)26-24-27-20(15-29-24)23-28-21(16-8-3-1-4-9-16)22(30-23)17-10-5-2-6-11-17/h1-15H,(H,26,27) VSHBMUKTSUYVQH-UHFFFAOYSA-N 50609939 CHEMBL5276131 Cytochrome P450 1A1 Homo sapiens 6775 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609939 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609939&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214698 494499687 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515679 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)cc(OC)c1 InChI=1S/C20H17N3O2S2/c1-24-15-8-14(9-16(10-15)25-2)21-20-23-18(12-27-20)19-22-17(11-26-19)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,21,23) OOGDXDOGQSAONV-UHFFFAOYSA-N 50609940 CHEMBL5289888 Cytochrome P450 1A1 Homo sapiens 222 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609940 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609940&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214678 494499688 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515680 COc1cc(Nc2nc(cs2)-c2nc(c(C)s2)-c2ccccc2)cc(OC)c1 InChI=1S/C21H19N3O2S2/c1-13-19(14-7-5-4-6-8-14)24-20(28-13)18-12-27-21(23-18)22-15-9-16(25-2)11-17(10-15)26-3/h4-12H,1-3H3,(H,22,23) KRDRSHGJSDNOHL-UHFFFAOYSA-N 50609941 CHEMBL5272757 Cytochrome P450 1A1 Homo sapiens 388 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609941 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609941&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214632 494499689 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515681 CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(OC)cc(OC)c2)n1 InChI=1S/C22H21N3O2S2/c1-4-19-20(14-8-6-5-7-9-14)25-21(29-19)18-13-28-22(24-18)23-15-10-16(26-2)12-17(11-15)27-3/h5-13H,4H2,1-3H3,(H,23,24) XTWLRMXVIARWFU-UHFFFAOYSA-N 50609942 CHEMBL5268876 Cytochrome P450 1A1 Homo sapiens 611 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609942 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609942&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214692 494499690 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515682 COc1cc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)cc(OC)c1 InChI=1S/C26H21N3O2S2/c1-30-20-13-19(14-21(15-20)31-2)27-26-28-22(16-32-26)25-29-23(17-9-5-3-6-10-17)24(33-25)18-11-7-4-8-12-18/h3-16H,1-2H3,(H,27,28) IRXXDSHUFTXYPZ-UHFFFAOYSA-N 50609943 CHEMBL5278510 Cytochrome P450 1A1 Homo sapiens 524 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609943 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609943&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171352320 494499691 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515683 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)c1 InChI=1S/C18H11Cl2N3S2/c19-12-6-13(20)8-14(7-12)21-18-23-16(10-25-18)17-22-15(9-24-17)11-4-2-1-3-5-11/h1-10H,(H,21,23) CNIUXHFXCOLCIK-UHFFFAOYSA-N 50609944 CHEMBL5281938 Cytochrome P450 1A1 Homo sapiens 896 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609944 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609944&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214682 494499692 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515684 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)c1 InChI=1S/C17H10Cl2N4S2/c18-10-5-11(19)7-12(6-10)21-17-23-15(9-25-17)16-22-14(8-24-16)13-3-1-2-4-20-13/h1-9H,(H,21,23) PMJQXHNQNXDBHP-UHFFFAOYSA-N 50609945 CHEMBL5276124 Cytochrome P450 1A1 Homo sapiens 916 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609945 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609945&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214635 494499693 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515685 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)c1 InChI=1S/C17H10Cl2N4S2/c18-11-4-12(19)6-13(5-11)21-17-23-15(9-25-17)16-22-14(8-24-16)10-2-1-3-20-7-10/h1-9H,(H,21,23) HRGPKRYHYGFUSC-UHFFFAOYSA-N 50609946 CHEMBL5275398 Cytochrome P450 1A1 Homo sapiens 387 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609946 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609946&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214679 494499694 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515686 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)c1 InChI=1S/C17H10Cl2N4S2/c18-11-5-12(19)7-13(6-11)21-17-23-15(9-25-17)16-22-14(8-24-16)10-1-3-20-4-2-10/h1-9H,(H,21,23) KKOVBJGPFDOHKX-UHFFFAOYSA-N 50609947 CHEMBL5268036 Cytochrome P450 1A1 Homo sapiens 1017 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609947 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609947&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214650 494499695 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515687 Cc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1 InChI=1S/C19H13Cl2N3S2/c1-11-17(12-5-3-2-4-6-12)24-18(26-11)16-10-25-19(23-16)22-15-8-13(20)7-14(21)9-15/h2-10H,1H3,(H,22,23) SFRWXBFHDZIDRK-UHFFFAOYSA-N 50609948 CHEMBL5270417 Cytochrome P450 1A1 Homo sapiens 316 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609948 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609948&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214644 494499696 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515688 CCc1sc(nc1-c1ccccc1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1 InChI=1S/C20H15Cl2N3S2/c1-2-17-18(12-6-4-3-5-7-12)25-19(27-17)16-11-26-20(24-16)23-15-9-13(21)8-14(22)10-15/h3-11H,2H2,1H3,(H,23,24) AFWXBGVTEYITGX-UHFFFAOYSA-N 50609949 CHEMBL5267009 Cytochrome P450 1A1 Homo sapiens 100 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609949 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609949&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214668 494499697 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515689 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(c(s2)-c2ccccc2)-c2ccccc2)c1 InChI=1S/C24H15Cl2N3S2/c25-17-11-18(26)13-19(12-17)27-24-28-20(14-30-24)23-29-21(15-7-3-1-4-8-15)22(31-23)16-9-5-2-6-10-16/h1-14H,(H,27,28) SAGJHDVBNHBATA-UHFFFAOYSA-N 50609950 CHEMBL5270072 Cytochrome P450 1A1 Homo sapiens 1924 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609950 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609950&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 163214621 494499698 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515690 C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2)cc1 InChI=1S/C22H20N4OS2/c1-2-4-16(5-3-1)19-14-28-21(24-19)20-15-29-22(25-20)23-17-6-8-18(9-7-17)26-10-12-27-13-11-26/h1-9,14-15H,10-13H2,(H,23,25) GFHGWOSXNHSKCL-UHFFFAOYSA-N 50609951 CHEMBL5268442 Cytochrome P450 1A1 Homo sapiens 334 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609951 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609951&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171342956 494499699 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515691 C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccn2)cc1 InChI=1S/C21H19N5OS2/c1-2-8-22-17(3-1)18-13-28-20(24-18)19-14-29-21(25-19)23-15-4-6-16(7-5-15)26-9-11-27-12-10-26/h1-8,13-14H,9-12H2,(H,23,25) LIAIIZZCTUYSCA-UHFFFAOYSA-N 50609952 CHEMBL5276009 Cytochrome P450 1A1 Homo sapiens 48 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609952 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609952&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171355460 494499700 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515692 C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2cccnc2)cc1 InChI=1S/C21H19N5OS2/c1-2-15(12-22-7-1)18-13-28-20(24-18)19-14-29-21(25-19)23-16-3-5-17(6-4-16)26-8-10-27-11-9-26/h1-7,12-14H,8-11H2,(H,23,25) IZQVMCKIZHVNEF-UHFFFAOYSA-N 50609953 CHEMBL5290901 Cytochrome P450 1A1 Homo sapiens 22 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609953 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609953&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171358589 494499701 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515693 C1CN(CCO1)c1ccc(Nc2nc(cs2)-c2nc(cs2)-c2ccncc2)cc1 InChI=1S/C21H19N5OS2/c1-3-17(26-9-11-27-12-10-26)4-2-16(1)23-21-25-19(14-29-21)20-24-18(13-28-20)15-5-7-22-8-6-15/h1-8,13-14H,9-12H2,(H,23,25) UUJOQYNBTODNMS-UHFFFAOYSA-N 50609954 CHEMBL5276355 Cytochrome P450 1A1 Homo sapiens 4461 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609954 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609954&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171353979 494499702 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515694 Cc1sc(nc1-c1ccncc1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C22H21N5OS2/c1-15-20(16-6-8-23-9-7-16)26-21(30-15)19-14-29-22(25-19)24-17-2-4-18(5-3-17)27-10-12-28-13-11-27/h2-9,14H,10-13H2,1H3,(H,24,25) XASYLEIOLRXCJP-UHFFFAOYSA-N 50609955 CHEMBL5278741 Cytochrome P450 1A1 Homo sapiens 276 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609955 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609955&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171352678 494499703 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515695 CCc1sc(nc1-c1ccncc1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C23H23N5OS2/c1-2-20-21(16-7-9-24-10-8-16)27-22(31-20)19-15-30-23(26-19)25-17-3-5-18(6-4-17)28-11-13-29-14-12-28/h3-10,15H,2,11-14H2,1H3,(H,25,26) NPDJSUQIELHWDQ-UHFFFAOYSA-N 50609956 CHEMBL5266551 Cytochrome P450 1A1 Homo sapiens 153 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609956 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609956&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171349592 494499704 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515696 COc1ccc(cc1)-c1csc(n1)-c1csc(Nc2cc(OC)cc(OC)c2)n1 InChI=1S/C21H19N3O3S2/c1-25-15-6-4-13(5-7-15)18-11-28-20(23-18)19-12-29-21(24-19)22-14-8-16(26-2)10-17(9-14)27-3/h4-12H,1-3H3,(H,22,24) WIKKMZMLKRRSDK-UHFFFAOYSA-N 50609957 CHEMBL5280700 Cytochrome P450 1A1 Homo sapiens 823 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609957 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609957&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171354582 494499705 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515697 COc1cccc(c1)-c1csc(n1)-c1csc(Nc2cc(OC)cc(OC)c2)n1 InChI=1S/C21H19N3O3S2/c1-25-15-6-4-5-13(7-15)18-11-28-20(23-18)19-12-29-21(24-19)22-14-8-16(26-2)10-17(9-14)27-3/h4-12H,1-3H3,(H,22,24) WYFQLTFGHOLASO-UHFFFAOYSA-N 50609958 CHEMBL5282286 Cytochrome P450 1A1 Homo sapiens 301 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609958 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609958&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171354647 494499706 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515698 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(OC)c(OC)c2)cc(OC)c1 InChI=1S/C22H21N3O4S2/c1-26-15-8-14(9-16(10-15)27-2)23-22-25-18(12-31-22)21-24-17(11-30-21)13-5-6-19(28-3)20(7-13)29-4/h5-12H,1-4H3,(H,23,25) UUPDTTCIJXOSCQ-UHFFFAOYSA-N 50609959 CHEMBL5278641 Cytochrome P450 1A1 Homo sapiens 481 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609959 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609959&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171355609 494499707 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515699 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(Cl)c2)cc(OC)c1 InChI=1S/C20H16ClN3O2S2/c1-25-15-7-14(8-16(9-15)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)12-4-3-5-13(21)6-12/h3-11H,1-2H3,(H,22,24) UTRROKDEYSMRLE-UHFFFAOYSA-N 50609960 CHEMBL5290026 Cytochrome P450 1A1 Homo sapiens 6520 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609960 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609960&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171358533 494499708 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515700 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2Cl)cc(OC)c1 InChI=1S/C20H16ClN3O2S2/c1-25-13-7-12(8-14(9-13)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)15-5-3-4-6-16(15)21/h3-11H,1-2H3,(H,22,24) AEAFALBSVDOECI-UHFFFAOYSA-N 50609961 CHEMBL5269203 Cytochrome P450 1A1 Homo sapiens 323 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609961 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609961&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171342120 494499709 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515701 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(F)cc2)cc(OC)c1 InChI=1S/C20H16FN3O2S2/c1-25-15-7-14(8-16(9-15)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H,22,24) YIJHFAOZTWTTMN-UHFFFAOYSA-N 50609962 CHEMBL5285319 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609962 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609962&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171348005 494499710 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515702 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(F)c2)cc(OC)c1 InChI=1S/C20H16FN3O2S2/c1-25-15-7-14(8-16(9-15)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)12-4-3-5-13(21)6-12/h3-11H,1-2H3,(H,22,24) ITMFWOLOINVRKE-UHFFFAOYSA-N 50609963 CHEMBL5288164 Cytochrome P450 1A1 Homo sapiens 820 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609963 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609963&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171349324 494499711 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515703 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2F)cc(OC)c1 InChI=1S/C20H16FN3O2S2/c1-25-13-7-12(8-14(9-13)26-2)22-20-24-18(11-28-20)19-23-17(10-27-19)15-5-3-4-6-16(15)21/h3-11H,1-2H3,(H,22,24) XHVXCBIACIZRRP-UHFFFAOYSA-N 50609964 CHEMBL5280088 Cytochrome P450 1A1 Homo sapiens 347 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609964 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609964&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 166642369 494499712 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515704 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(c2)C#N)cc(OC)c1 InChI=1S/C21H16N4O2S2/c1-26-16-7-15(8-17(9-16)27-2)23-21-25-19(12-29-21)20-24-18(11-28-20)14-5-3-4-13(6-14)10-22/h3-9,11-12H,1-2H3,(H,23,25) PTWISZOIGQGSSY-UHFFFAOYSA-N 50609965 CHEMBL5270385 Cytochrome P450 1A1 Homo sapiens 553 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609965 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609965&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171344095 494499713 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515705 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(Cl)cc2F)cc(OC)c1 InChI=1S/C20H15ClFN3O2S2/c1-26-13-6-12(7-14(8-13)27-2)23-20-25-18(10-29-20)19-24-17(9-28-19)15-4-3-11(21)5-16(15)22/h3-10H,1-2H3,(H,23,25) JCPATVZGAKZCRL-UHFFFAOYSA-N 50609966 CHEMBL5276233 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609966 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609966&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171356229 494499714 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515706 COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2OCC#C)cc(OC)c1 InChI=1S/C23H19N3O3S2/c1-4-9-29-21-8-6-5-7-18(21)19-13-30-22(25-19)20-14-31-23(26-20)24-15-10-16(27-2)12-17(11-15)28-3/h1,5-8,10-14H,9H2,2-3H3,(H,24,26) MFDBOLZWHCCVSL-UHFFFAOYSA-N 50609967 CHEMBL5270659 Cytochrome P450 1A1 Homo sapiens 271 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609967 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609967&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171344278 494499715 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515707 COc1ccc(cc1OC)-c1csc(n1)-c1csc(Nc2cccc(F)c2)n1 InChI=1S/C20H16FN3O2S2/c1-25-17-7-6-12(8-18(17)26-2)15-10-27-19(23-15)16-11-28-20(24-16)22-14-5-3-4-13(21)9-14/h3-11H,1-2H3,(H,22,24) PDKDCJILTNTJNT-UHFFFAOYSA-N 50609968 CHEMBL5277075 Cytochrome P450 1A1 Homo sapiens 210 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609968 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609968&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171354415 494499716 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515708 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccc(Cl)cc2F)c1 InChI=1S/C18H10ClF2N3S2/c19-10-4-5-13(14(21)6-10)15-8-25-17(23-15)16-9-26-18(24-16)22-12-3-1-2-11(20)7-12/h1-9H,(H,22,24) BJFJMXZVBULEGH-UHFFFAOYSA-N 50609969 CHEMBL5274854 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609969 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609969&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171356778 494499717 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515709 Fc1cccc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2OCC#C)c1 InChI=1S/C21H14FN3OS2/c1-2-10-26-19-9-4-3-8-16(19)17-12-27-20(24-17)18-13-28-21(25-18)23-15-7-5-6-14(22)11-15/h1,3-9,11-13H,10H2,(H,23,25) ACQHWRINVFGEAM-UHFFFAOYSA-N 50609970 CHEMBL5280421 Cytochrome P450 1A1 Homo sapiens 125 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609970 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609970&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171352379 494499718 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515710 Fc1ccc(cc1)-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C22H19FN4OS2/c23-16-3-1-15(2-4-16)19-13-29-21(25-19)20-14-30-22(26-20)24-17-5-7-18(8-6-17)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26) WQSJSSATIQYNDV-UHFFFAOYSA-N 50609971 CHEMBL5277521 Cytochrome P450 1A1 Homo sapiens 169 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609971 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609971&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171354032 494499719 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515711 Fc1ccccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C22H19FN4OS2/c23-18-4-2-1-3-17(18)19-13-29-21(25-19)20-14-30-22(26-20)24-15-5-7-16(8-6-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26) UEGZOSRRXGAAJA-UHFFFAOYSA-N 50609972 CHEMBL5278091 Cytochrome P450 1A1 Homo sapiens 110 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609972 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609972&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171355952 494499720 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515712 Clc1ccccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C22H19ClN4OS2/c23-18-4-2-1-3-17(18)19-13-29-21(25-19)20-14-30-22(26-20)24-15-5-7-16(8-6-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,26) GUGCCAUPCRJXRT-UHFFFAOYSA-N 50609973 CHEMBL5273468 Cytochrome P450 1A1 Homo sapiens 47 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609973 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609973&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171348555 494499721 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515713 COc1cccc(c1)-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C23H22N4O2S2/c1-28-19-4-2-3-16(13-19)20-14-30-22(25-20)21-15-31-23(26-21)24-17-5-7-18(8-6-17)27-9-11-29-12-10-27/h2-8,13-15H,9-12H2,1H3,(H,24,26) ZRVJXOLNOGRHKM-UHFFFAOYSA-N 50609974 CHEMBL5268929 Cytochrome P450 1A1 Homo sapiens 315 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609974 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609974&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171343647 494499722 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515714 Fc1cc(Cl)ccc1-c1csc(n1)-c1csc(Nc2ccc(cc2)N2CCOCC2)n1 InChI=1S/C22H18ClFN4OS2/c23-14-1-6-17(18(24)11-14)19-12-30-21(26-19)20-13-31-22(27-20)25-15-2-4-16(5-3-15)28-7-9-29-10-8-28/h1-6,11-13H,7-10H2,(H,25,27) CSPUPGNBRAIDFV-UHFFFAOYSA-N 50609975 CHEMBL5266418 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609975 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609975&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171349585 494499723 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515715 Clc1cc(Cl)cc(Nc2nc(cs2)-c2nc(cs2)-c2ccccc2Cl)c1 InChI=1S/C18H10Cl3N3S2/c19-10-5-11(20)7-12(6-10)22-18-24-16(9-26-18)17-23-15(8-25-17)13-3-1-2-4-14(13)21/h1-9H,(H,22,24) OULVZVSWNBPRDB-UHFFFAOYSA-N 50609976 CHEMBL5282966 Cytochrome P450 1A1 Homo sapiens 1117 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609976 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609976&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171355045 494499724 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51515716 Fc1ccccc1-c1csc(n1)-c1csc(Nc2cc(Cl)cc(Cl)c2)n1 InChI=1S/C18H10Cl2FN3S2/c19-10-5-11(20)7-12(6-10)22-18-24-16(9-26-18)17-23-15(8-25-17)13-3-1-2-4-14(13)21/h1-9H,(H,22,24) XODLULCLYUBWDK-UHFFFAOYSA-N 50609977 CHEMBL5283668 Cytochrome P450 1A1 Homo sapiens 370 ChEMBL 10.7270/Q2TF02K0 36512763 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50609977 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50609977&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 171346632 494499725 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 4I8V,6DWM,6DWN,6O5Y,6UDL,6UDM Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533941 CCCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cccc(Cl)c1 InChI=1S/C20H23ClN2O4S/c1-2-3-4-12-22-13-14-23(20(22)24)17-8-10-19(11-9-17)28(25,26)27-18-7-5-6-16(21)15-18/h5-11,15H,2-4,12-14H2,1H3 YQXJESQAJQECBB-UHFFFAOYSA-N 50617035 CHEMBL5437198 Cytochrome P450 1A1 Homo sapiens 600 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50617035 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50617035&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533942 CCCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cccc(I)c1 InChI=1S/C20H23IN2O4S/c1-2-3-4-12-22-13-14-23(20(22)24)17-8-10-19(11-9-17)28(25,26)27-18-7-5-6-16(21)15-18/h5-11,15H,2-4,12-14H2,1H3 ZSFCSCULHCCWCA-UHFFFAOYSA-N 50617036 CHEMBL5426962 Cytochrome P450 1A1 Homo sapiens 190 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50617036 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50617036&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533943 CCCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)cc(OC)c1 InChI=1S/C22H28N2O6S/c1-4-5-6-11-23-12-13-24(22(23)25)17-7-9-21(10-8-17)31(26,27)30-20-15-18(28-2)14-19(16-20)29-3/h7-10,14-16H,4-6,11-13H2,1-3H3 XXRAJTONBHBJIY-UHFFFAOYSA-N 50617037 CHEMBL5432109 Cytochrome P450 1A1 Homo sapiens 230 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50617037 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50617037&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533944 CCCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(Cl)cc(Cl)c1 InChI=1S/C20H22Cl2N2O4S/c1-2-3-4-9-23-10-11-24(20(23)25)17-5-7-19(8-6-17)29(26,27)28-18-13-15(21)12-16(22)14-18/h5-8,12-14H,2-4,9-11H2,1H3 BUJXPRDHAJNAMY-UHFFFAOYSA-N 50617038 CHEMBL5398824 Cytochrome P450 1A1 Homo sapiens 1200 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50617038 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50617038&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533945 CCCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 InChI=1S/C23H30N2O7S/c1-5-6-7-12-24-13-14-25(23(24)26)17-8-10-19(11-9-17)33(27,28)32-18-15-20(29-2)22(31-4)21(16-18)30-3/h8-11,15-16H,5-7,12-14H2,1-4H3 FZZTWGWSVOXHQL-UHFFFAOYSA-N 50617039 CHEMBL5417670 Cytochrome P450 1A1 Homo sapiens 1400 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50617039 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50617039&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533946 CCCCN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Oc1cc(OC)c(OC)c(OC)c1 InChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3 XUEJZYKHBJYFNX-UHFFFAOYSA-N 50239592 CHEMBL4078072 Cytochrome P450 1A1 Homo sapiens 140 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50239592 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50239592&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 44449330 85715839 CHEMBL4078072 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51533947 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::US11938127, Compound a-naphthoflavone::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 50 ChEMBL 10.1021/acs.jmedchem.2c01268 10.7270/Q2QF8Z7C 36780426 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536803 COc1ccc(c(OC)c1)-c1ccccc1-c1ccc(OC)cc1OC InChI=1S/C22H22O4/c1-23-15-9-11-19(21(13-15)25-3)17-7-5-6-8-18(17)20-12-10-16(24-2)14-22(20)26-4/h5-14H,1-4H3 JFSQUNYISQROTR-UHFFFAOYSA-N 50618183 CHEMBL5406156 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618183 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618183&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536804 COc1cc(OC)cc(c1)-c1ccccc1-c1cc(OC)cc(OC)c1 InChI=1S/C22H22O4/c1-23-17-9-15(10-18(13-17)24-2)21-7-5-6-8-22(21)16-11-19(25-3)14-20(12-16)26-4/h5-14H,1-4H3 AKWAMRPMBZFDKK-UHFFFAOYSA-N 50618184 CHEMBL5401832 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618184 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618184&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536805 COc1ccc(c(OC)c1)-c1cccc(c1)-c1ccc(OC)cc1OC InChI=1S/C22H22O4/c1-23-17-8-10-19(21(13-17)25-3)15-6-5-7-16(12-15)20-11-9-18(24-2)14-22(20)26-4/h5-14H,1-4H3 LCVVIEZTMKMBGN-UHFFFAOYSA-N 50618185 CHEMBL5406721 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618185 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618185&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536806 COc1cc(OC)cc(c1)-c1cccc(c1)-c1cc(OC)cc(OC)c1 InChI=1S/C22H22O4/c1-23-19-9-17(10-20(13-19)24-2)15-6-5-7-16(8-15)18-11-21(25-3)14-22(12-18)26-4/h5-14H,1-4H3 LBVQOYBCBABATB-UHFFFAOYSA-N 50618186 CHEMBL5395150 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618186 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618186&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536807 COc1ccc(c(OC)c1)-c1ccc(cc1)-c1ccc(OC)cc1OC InChI=1S/C22H22O4/c1-23-17-9-11-19(21(13-17)25-3)15-5-7-16(8-6-15)20-12-10-18(24-2)14-22(20)26-4/h5-14H,1-4H3 WKPQTPAMPZLGTM-UHFFFAOYSA-N 50618187 CHEMBL5426573 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618187 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618187&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536808 COc1cc(OC)cc(c1)-c1ccc(cc1)-c1cc(OC)cc(OC)c1 InChI=1S/C22H22O4/c1-23-19-9-17(10-20(13-19)24-2)15-5-7-16(8-6-15)18-11-21(25-3)14-22(12-18)26-4/h5-14H,1-4H3 MCOVIINYSXENDT-UHFFFAOYSA-N 50618188 CHEMBL5396198 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618188 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618188&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536809 COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1 InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+ JDBCWSHYEQUBLW-AATRIKPKSA-N 50108052 1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxybenzene::CHEMBL46909::trans-2,4,3',5'-tetramethoxystilbene Cytochrome P450 1A1 Homo sapiens 1500 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50108052 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50108052&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 5354004 104003274 CHEMBL46909 ZINC03875137 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536810 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::US11938127, Compound a-naphthoflavone::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 860 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536811 COc1cc(OC)cc(c1)-c1csc(n1)-c1cc(OC)cc(OC)c1 InChI=1S/C19H19NO4S/c1-21-14-5-12(6-15(9-14)22-2)18-11-25-19(20-18)13-7-16(23-3)10-17(8-13)24-4/h5-11H,1-4H3 LCIXINWVKDXOGZ-UHFFFAOYSA-N 50618189 CHEMBL5406117 Cytochrome P450 1A1 Homo sapiens 7100 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618189 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618189&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536812 COc1cc(OC)cc(c1)-c1cn(nn1)-c1cc(OC)cc(OC)c1 InChI=1S/C18H19N3O4/c1-22-14-5-12(6-15(9-14)23-2)18-11-21(20-19-18)13-7-16(24-3)10-17(8-13)25-4/h5-11H,1-4H3 YAWBIJKGFFUIFI-UHFFFAOYSA-N 50618190 CHEMBL380753 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618190 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618190&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536813 COc1cc(OC)cc(c1)-c1ccc(s1)-c1cc(OC)cc(OC)c1 InChI=1S/C20H20O4S/c1-21-15-7-13(8-16(11-15)22-2)19-5-6-20(25-19)14-9-17(23-3)12-18(10-14)24-4/h5-12H,1-4H3 XIHDOHQSLJGWDK-UHFFFAOYSA-N 50618191 CHEMBL5429178 Cytochrome P450 1A1 Homo sapiens >10000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618191 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618191&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536814 COc1cc(OC)cc(c1)-c1cc(ncn1)-c1cc(OC)cc(OC)c1 InChI=1S/C20H20N2O4/c1-23-15-5-13(6-16(9-15)24-2)19-11-20(22-12-21-19)14-7-17(25-3)10-18(8-14)26-4/h5-12H,1-4H3 FHRJAVCXAUNBBO-UHFFFAOYSA-N 50618192 CHEMBL5438759 Cytochrome P450 1A1 Homo sapiens 3000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618192 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618192&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536815 COc1cc(OC)cc(c1)-c1ccnc(n1)-c1cc(OC)cc(OC)c1 InChI=1S/C20H20N2O4/c1-23-15-7-13(8-16(11-15)24-2)19-5-6-21-20(22-19)14-9-17(25-3)12-18(10-14)26-4/h5-12H,1-4H3 SAWRGGNAZOBLCU-UHFFFAOYSA-N 50618193 CHEMBL5418617 Cytochrome P450 1A1 Homo sapiens 3000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618193 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618193&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536816 COc1cc(OC)cc(c1)-c1cncc(c1)-c1cc(OC)cc(OC)c1 InChI=1S/C21H21NO4/c1-23-18-6-14(7-19(10-18)24-2)16-5-17(13-22-12-16)15-8-20(25-3)11-21(9-15)26-4/h5-13H,1-4H3 TUNOATRUPGVURB-UHFFFAOYSA-N 50618194 CHEMBL5405212 Cytochrome P450 1A1 Homo sapiens 3000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618194 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618194&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536817 COc1ccc(-c2csc(n2)-c2ccc(OC)cc2OC)c(OC)c1 InChI=1S/C19H19NO4S/c1-21-12-5-7-14(17(9-12)23-3)16-11-25-19(20-16)15-8-6-13(22-2)10-18(15)24-4/h5-11H,1-4H3 YXHUKYMJGBZBNB-UHFFFAOYSA-N 50618195 CHEMBL5412548 Cytochrome P450 1A1 Homo sapiens 5700 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618195 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618195&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536818 COc1ccc(-c2nc(cs2)-c2cccnc2)c(OC)c1 InChI=1S/C16H14N2O2S/c1-19-12-5-6-13(15(8-12)20-2)16-18-14(10-21-16)11-4-3-7-17-9-11/h3-10H,1-2H3 FCEVWHIHGSZYEF-UHFFFAOYSA-N 50618196 CHEMBL5406710 Cytochrome P450 1A1 Homo sapiens 25 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618196 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618196&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536819 COc1ccc(-c2nc(cs2)-c2ccc(cc2)C#N)c(OC)c1 InChI=1S/C18H14N2O2S/c1-21-14-7-8-15(17(9-14)22-2)18-20-16(11-23-18)13-5-3-12(10-19)4-6-13/h3-9,11H,1-2H3 SCCIDJLIDOUTOW-UHFFFAOYSA-N 50618197 CHEMBL5394220 Cytochrome P450 1A1 Homo sapiens 3980 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618197 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618197&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536820 COc1ccc(-c2nc(cs2)-c2ccc(O)cc2)c(OC)c1 InChI=1S/C17H15NO3S/c1-20-13-7-8-14(16(9-13)21-2)17-18-15(10-22-17)11-3-5-12(19)6-4-11/h3-10,19H,1-2H3 HEJLHRSYTRXIQY-UHFFFAOYSA-N 50618198 CHEMBL5406218 Cytochrome P450 1A1 Homo sapiens 2000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618198 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618198&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536821 COc1ccc(cc1)-c1csc(n1)-c1ccc(OC)cc1OC InChI=1S/C18H17NO3S/c1-20-13-6-4-12(5-7-13)16-11-23-18(19-16)15-9-8-14(21-2)10-17(15)22-3/h4-11H,1-3H3 CIRWWRSMLZIOQC-UHFFFAOYSA-N 50618199 CHEMBL5425709 Cytochrome P450 1A1 Homo sapiens 2900 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618199 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618199&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536822 COc1ccc(-c2nc(cs2)-c2ccc(F)cc2)c(OC)c1 InChI=1S/C17H14FNO2S/c1-20-13-7-8-14(16(9-13)21-2)17-19-15(10-22-17)11-3-5-12(18)6-4-11/h3-10H,1-2H3 GGALBINQVPFOCK-UHFFFAOYSA-N 50618200 CHEMBL5401046 Cytochrome P450 1A1 Homo sapiens 3000 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618200 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618200&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536823 COc1ccc(\C=C\c2ccncc2)c(OC)c1 InChI=1S/C15H15NO2/c1-17-14-6-5-13(15(11-14)18-2)4-3-12-7-9-16-10-8-12/h3-11H,1-2H3/b4-3+ FFKXSSIFWVPRCO-ONEGZZNKSA-N 50618201 CHEMBL5403545 Cytochrome P450 1A1 Homo sapiens 4570 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50618201 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50618201&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536824 COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1 InChI=1S/C22H17FO5/c1-25-16-7-8-17(26-2)21-20(16)19(27-3)10-14-15(24)11-18(28-22(14)21)12-5-4-6-13(23)9-12/h4-11H,1-3H3 LQGDNWFXAHWZQN-UHFFFAOYSA-N 50081711 CHEMBL3421639 Cytochrome P450 1A1 Homo sapiens 12 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50081711 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50081711&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 118735490 313074394 CHEMBL3421639 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51536825 COc1ccc(cc1)-c1cc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2cc1O InChI=1S/C27H30O3/c1-4-27(29)14-12-24-21-10-7-18-15-25(28)23(17-5-8-19(30-3)9-6-17)16-22(18)20(21)11-13-26(24,27)2/h1,5-6,8-9,15-16,20-21,24,28-29H,7,10-14H2,2-3H3/t20-,21+,24-,26-,27-/m0/s1 WUNRCRRAPBQORR-WRHIHAPESA-N 50459550 CHEMBL4218514 Cytochrome P450 1A1 Homo sapiens 9200 ChEMBL 10.1021/acs.jmedchem.2c01368 10.7270/Q2HD810V 36520541 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50459550 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50459550&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 145968480 433926815 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51540032 Oc1nc(nc2ccccc12)-c1ccc(F)cc1 InChI=1S/C14H9FN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) IXMXCFSRQIHRHB-UHFFFAOYSA-N 50188597 CHEMBL18688 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.bmcl.2023.129533 10.7270/Q2RJ4PTH 37865282 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50188597 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50188597&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1068271 346534947 CHEMBL18688 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51540033 FCCOc1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1 InChI=1S/C16H13FN2O2/c17-9-10-21-12-7-5-11(6-8-12)15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10H2,(H,18,19,20) GZRSWAKQCMDQFQ-UHFFFAOYSA-N 50619336 CHEMBL5437218 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.bmcl.2023.129533 10.7270/Q2RJ4PTH 37865282 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50619336 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50619336&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51540034 FCCOc1nc(nc2ccccc12)-c1ccc(Br)cc1 InChI=1S/C16H12BrFN2O/c17-12-7-5-11(6-8-12)15-19-14-4-2-1-3-13(14)16(20-15)21-10-9-18/h1-8H,9-10H2 FFKVAYWKBFXDBE-UHFFFAOYSA-N 50619334 CHEMBL5434263 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.bmcl.2023.129533 10.7270/Q2RJ4PTH 37865282 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50619334 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50619334&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51540035 FCCOCCOCCOc1nc(nc2ccccc12)-c1ccc(Br)cc1 InChI=1S/C20H20BrFN2O3/c21-16-7-5-15(6-8-16)19-23-18-4-2-1-3-17(18)20(24-19)27-14-13-26-12-11-25-10-9-22/h1-8H,9-14H2 WDGXHNXDBPZJAN-UHFFFAOYSA-N 50619335 CHEMBL5402440 Cytochrome P450 1A1 Homo sapiens >1000 ChEMBL 10.1016/j.bmcl.2023.129533 10.7270/Q2RJ4PTH 37865282 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50619335 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50619335&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18 51540036 O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H VFMMPHCGEFXGIP-UHFFFAOYSA-N 50014323 2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE::2-Phenyl-benzo[h]chromen-4-one::7,8-Benzoflavone::CHEMBL283196::US11938127, Compound a-naphthoflavone::alpha-naphthoflavone Cytochrome P450 1A1 Homo sapiens 64 ChEMBL 10.1016/j.bmcl.2023.129533 10.7270/Q2RJ4PTH 37865282 n/a n/a http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50014323 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=5374&target=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50014323&enzyme=Cytochrome+P450+1A1&column=ki&startPg=0&Increment=50&submit=Search BHF 2HI4,3PM0,6OYU,4I8V,7VNH 11790 103926345 CHEMBL283196 DB07453 ZINC00038933 1 MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS 6UDM,6UDL,6O5Y,6DWN,6DWM,4I8V Cytochrome P450 1A1 CP1A1_HUMAN P04798 A4F3V9 A4F3W0 Q53G18