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Target
Cytochrome P450 1A1
Ligand
BDBM50503772
Substrate
n/a
Meas. Tech.
ChEMBL_1812126 (CHEMBL4311586)
IC50
14±n/a nM
Citation
 Kubo, M; Yamamoto, K; Itoh, T Design and synthesis of selective CYP1B1 inhibitor via dearomatization of ?-naphthoflavone. Bioorg Med Chem 27:285-304 (2019) [PubMed]  Article 
Target
Name:
Cytochrome P450 1A1
Synonyms:
CP1A1_HUMAN | CYP1A1 | CYPIA1 | Cytochrome P450 1A | Cytochrome P450 1A1 | Cytochrome P450 1A1 (CYP1A1) | P450 form 6 | P450-C | P450-P1
Type:
Protein
Mol. Mass.:
58177.23
Organism:
Homo sapiens (Human)
Description:
P04798
Residue:
512
Sequence:
MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS
  
Inhibitor
Name:
BDBM50503772
Synonyms:
CHEMBL4579760
Type:
Small organic molecule
Emp. Form.:
C22H20O2
Mol. Mass.:
316.393
SMILES:
C=C=C[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:6.9,wD:3.2,(59.29,-14.71,;57.96,-13.94,;56.63,-13.16,;55.29,-13.92,;53.96,-13.14,;52.62,-13.9,;52.62,-15.44,;53.95,-16.22,;55.28,-15.46,;51.29,-16.2,;51.29,-17.75,;49.94,-18.52,;49.94,-20.06,;48.61,-17.75,;47.28,-18.52,;45.94,-17.75,;45.94,-16.21,;44.62,-15.45,;44.61,-13.92,;45.94,-13.14,;47.27,-13.9,;47.27,-15.44,;48.61,-16.2,;49.95,-15.42,)|
Structure:
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