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Compile Data Set for Download or QSAR

Found 215 hits of ic50 data for polymerid = 50002206,5374   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081717
PNG
(CHEMBL3422338)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(Cl)cc1
Show InChI 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
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n/an/a 1.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081709
PNG
(CHEMBL3422257)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(cc1=O)-c1ccccc1
Show InChI 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
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n/an/a 4.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380109
PNG
(CHEMBL2013099)
Show SMILES Nn1c(NN=C2C(=O)Nc3ccccc23)nnc(Cc2ccccc2)c1=O
Show InChI InChI=1S/C18H15N7O2/c19-25-17(27)14(10-11-6-2-1-3-7-11)21-23-18(25)24-22-15-12-8-4-5-9-13(12)20-16(15)26/h1-9H,10,19H2,(H,23,24)(H,20,22,26)
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n/an/a 5.42n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380110
PNG
(CHEMBL2013100)
Show SMILES COc1ccc(Cc2nnc(NN=C3C(=O)Nc4ccccc34)n(N)c2=O)cc1
Show InChI InChI=1S/C19H17N7O3/c1-29-12-8-6-11(7-9-12)10-15-18(28)26(20)19(24-22-15)25-23-16-13-4-2-3-5-14(13)21-17(16)27/h2-9H,10,20H2,1H3,(H,24,25)(H,21,23,27)
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n/an/a 5.53n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380107
PNG
(CHEMBL2013097)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN6O3/c1-14(30)24-27-20(32)19(13-16-7-5-4-6-8-16)25-29-21(27)26-28(15(2)31)22(29,3)17-9-11-18(23)12-10-17/h4-12H,13H2,1-3H3,(H,24,30)
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n/an/a 5.69n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081710
PNG
(CHEMBL3422258)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1F
Show InChI 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
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n/an/a 5.90n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081716
PNG
(CHEMBL3422337)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(Cl)c1
Show InChI 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
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n/an/a 6.40n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380108
PNG
(CHEMBL2013098)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C23H24N6O3/c1-15-10-12-19(13-11-15)23(4)28(17(3)31)26-22-27(24-16(2)30)21(32)20(25-29(22)23)14-18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
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n/an/a 6.62n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380111
PNG
(CHEMBL2013101)
Show SMILES CC(=O)N(N1C2=NN(C(C)=O)C3(N2N=C(Cc2ccccc2)C1=O)C(=O)N(C(C)=O)c1ccccc31)C(C)=O
Show InChI InChI=1S/C26H23N7O6/c1-15(34)29-22-13-9-8-12-20(22)26(24(29)39)32(18(4)37)28-25-31(30(16(2)35)17(3)36)23(38)21(27-33(25)26)14-19-10-6-5-7-11-19/h5-13H,14H2,1-4H3
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n/an/a 7.74n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380106
PNG
(CHEMBL2013096)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccccc3)N(NC(C)=O)C2=O)cc1
Show InChI InChI=1S/C23H24N6O4/c1-15(30)24-27-21(32)20(14-17-10-12-19(33-4)13-11-17)25-29-22(27)26-28(16(2)31)23(29,3)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,24,30)
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n/an/a 8.36n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380103
PNG
(CHEMBL2013093)
Show SMILES COc1ccc(cc1)C1N(N=C2N1N=C(Cc1ccccc1)C(=O)N2N(C(C)=O)C(C)=O)C(C)=O
Show InChI InChI=1S/C24H24N6O5/c1-15(31)27-22(19-10-12-20(35-4)13-11-19)28-24(26-27)30(29(16(2)32)17(3)33)23(34)21(25-28)14-18-8-6-5-7-9-18/h5-13,22H,14H2,1-4H3
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n/an/a 9.71n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081712
PNG
(CHEMBL3422335)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccc(F)cc1
Show InChI 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
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n/an/a 9.80n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 10n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate by fluorescence assa...


Eur J Med Chem 130: 320-327 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 10n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380104
PNG
(CHEMBL2013094)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C3(C)c3ccc(C)cc3)N(N(C(C)=O)C(C)=O)C2=O)cc1
Show InChI InChI=1S/C26H28N6O5/c1-16-7-11-21(12-8-16)26(5)31(19(4)35)28-25-30(29(17(2)33)18(3)34)24(36)23(27-32(25)26)15-20-9-13-22(37-6)14-10-20/h7-14H,15H2,1-6H3
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n/an/a 10.4n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081721
PNG
(CHEMBL3422341)
Show SMILES COc1ccc(cc1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI 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
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081711
PNG
(CHEMBL3421639)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1cccc(F)c1
Show InChI 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
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081741
PNG
(CHEMBL3422346)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1O
Show InChI 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
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081875
PNG
(CHEMBL3422350)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(F)cc2)c(O)c1=O
Show InChI 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
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n/an/a 12n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081720
PNG
(CHEMBL3422340)
Show SMILES COc1ccc(cc1)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI 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
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n/an/a 13n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380105
PNG
(CHEMBL2013095)
Show SMILES CC(=O)NN1C2=NN(C(C)=O)C(C)(N2N=C(Cc2ccccc2)C1=O)c1ccccc1
Show InChI InChI=1S/C22H22N6O3/c1-15(29)23-26-20(31)19(14-17-10-6-4-7-11-17)24-28-21(26)25-27(16(2)30)22(28,3)18-12-8-5-9-13-18/h4-13H,14H2,1-3H3,(H,23,29)
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n/an/a 13.2n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081934
PNG
(CHEMBL3422354)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI 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
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n/an/a 14n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 18n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 in supersomes (unknown origin)


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081718
PNG
(CHEMBL3422339)
Show SMILES COc1ccccc1-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI 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
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n/an/a 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081715
PNG
(CHEMBL3422336)
Show SMILES COc1ccc(OC)c2c3oc(cc(=O)c3cc(OC)c12)-c1ccccc1Cl
Show InChI 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
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n/an/a 19n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081708
PNG
(CHEMBL3422358)
Show SMILES COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI 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
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n/an/a 20n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081722
PNG
(CHEMBL3422342)
Show SMILES COc1cc(cc(OC)c1OC)-c1cc(=O)c2cc(OC)c3c(OC)ccc(OC)c3c2o1
Show InChI 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
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n/an/a 23n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380101
PNG
(CHEMBL2013091)
Show SMILES CC(=O)N(N1C2=NN(C(N2N=C(Cc2ccccc2)C1=O)c1ccccc1)C(C)=O)C(C)=O
Show InChI InChI=1S/C23H22N6O4/c1-15(30)26-21(19-12-8-5-9-13-19)27-23(25-26)29(28(16(2)31)17(3)32)22(33)20(24-27)14-18-10-6-4-7-11-18/h4-13,21H,14H2,1-3H3
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n/an/a 24.2n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081878
PNG
(CHEMBL3422353)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2ccc(Cl)cc2)c(O)c1=O
Show InChI 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
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n/an/a 27n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081873
PNG
(CHEMBL3422348)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1F
Show InChI 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
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n/an/a 28n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081805
PNG
(CHEMBL3422347)
Show SMILES COc1ccc(OC)c2c3oc(-c4ccccc4)c(O)c(=O)c3cc(OC)c12
Show InChI 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
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n/an/a 32n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50131044
PNG
(13H-Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5-one...)
Show SMILES O=c1c2ccccc2[nH]c2c3nc4ccccc4c3ccn12
Show InChI 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
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n/an/a 32n/an/an/an/an/an/a



National Research Institute of Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s


Bioorg Med Chem Lett 13: 2535-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00469-4
BindingDB Entry DOI: 10.7270/Q2805341
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081876
PNG
(CHEMBL3422351)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(c(O)c1=O)-c1ccccc1Cl
Show InChI 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
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n/an/a 33n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081668
PNG
(CHEMBL3421640)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOCCOCCOC(=O)CN)c(=O)c3cc(OC)c12
Show InChI 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
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n/an/a 36n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081937
PNG
(CHEMBL3422355)
Show SMILES Cl.COc1ccc(OC)c2c3oc(-c4cccc(F)c4)c(OCCOC(=O)[C@H](C)N)c(=O)c3cc(OC)c12
Show InChI 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
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n/an/a 39n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50214608
PNG
(CHEMBL279564 | pyrene)
Show SMILES c1cc2ccc3cccc4ccc(c1)c2c34
Show InChI 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
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n/an/a 41n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50432680
PNG
(CHEMBL2347919)
Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccc(OCC#C)cc1
Show InChI 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
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n/an/a 41n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 43n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081877
PNG
(CHEMBL3422352)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(Cl)c2)c(O)c1=O
Show InChI 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
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n/an/a 46n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50028963
PNG
(3-Phenyl-1H-naphtho[2,1-b]pyran-1-one | 3-Phenyl-b...)
Show SMILES O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1
Show InChI 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
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n/an/a 54n/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis


J Med Chem 56: 4082-92 (2013)


Article DOI: 10.1021/jm4003654
BindingDB Entry DOI: 10.7270/Q2CN758W
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM23409
PNG
(3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-...)
Show SMILES COc1cc(ccc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI 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
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n/an/a 56n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 by EROD assay


Bioorg Med Chem 18: 6310-5 (2010)


Article DOI: 10.1016/j.bmc.2010.07.020
BindingDB Entry DOI: 10.7270/Q2GB248D
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50237137
PNG
(CHEMBL4098125)
Show SMILES O=C(\C=C\c1cccnc1)c1cc2ccccc2c2ccccc12
Show InChI 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+
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n/an/a 58n/an/an/an/an/an/a



De Montfort University

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by...


Eur J Med Chem 129: 159-174 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 60n/an/an/an/an/an/a



Birla Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A1 expressed in Escherichia coli DH5[alpha] using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin as substrate in pres...


Eur J Med Chem 130: 320-327 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 60n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A1 expressed in Escherichia coli membranes assessed as reduction in 7-ethoxyresorufin O-deethylation activity


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI 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
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n/an/a 60n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50108048
PNG
((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...)
Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1
Show InChI 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+
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n/an/a 61n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes epressing human cytochrome P450 1A1


J Med Chem 45: 160-4 (2001)


Article DOI: 10.1021/jm010298j
BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50134367
PNG
(2-[(Z)-2-(3,5-Dimethoxy-phenyl)-vinyl]-thiophene |...)
Show SMILES COc1cc(OC)cc(\C=C/c2cccs2)c1
Show InChI 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-
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n/an/a 61n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50380112
PNG
(CHEMBL2013102)
Show SMILES COc1ccc(CC2=NN3C(=NN(C(C)=O)C33C(=O)N(C(C)=O)c4ccccc34)N(N(C(C)=O)C(C)=O)C2=O)cc1
Show InChI InChI=1S/C27H25N7O7/c1-15(35)30-23-9-7-6-8-21(23)27(25(30)40)33(18(4)38)29-26-32(31(16(2)36)17(3)37)24(39)22(28-34(26)27)14-19-10-12-20(41-5)13-11-19/h6-13H,14H2,1-5H3
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n/an/a 61.4n/an/an/an/an/an/a



King Abdulaziz University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A1 activity in rat liver microsomes using benzo[alpha]pyrene as substrate after 10 mins by fluorescence analysis


Bioorg Med Chem 20: 2624-37 (2012)


Article DOI: 10.1016/j.bmc.2012.02.041
BindingDB Entry DOI: 10.7270/Q2ZG6T7G
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Homo sapiens (Human))
BDBM50081874
PNG
(CHEMBL3422349)
Show SMILES COc1ccc(OC)c2c1c(OC)cc1c2oc(-c2cccc(F)c2)c(O)c1=O
Show InChI 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
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n/an/a 67n/an/an/an/an/an/a



Shanghai Jiao Tong University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay


J Med Chem 58: 3534-47 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00265
BindingDB Entry DOI: 10.7270/Q2XP76NJ
More data for this
Ligand-Target Pair
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