Reaction Details Report a problem with these data
Target
Cytochrome P450 1A1
Ligand
BDBM50503767
Substrate
n/a
Meas. Tech.
ChEMBL_1812126 (CHEMBL4311586)
IC50
16±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:
BDBM50503767
Synonyms:
CHEMBL4547387
Type:
Small organic molecule
Emp. Form.:
C21H20O3S
Mol. Mass.:
352.447
SMILES:
CC(=O)S[C@H]1CC[C@@H](CC1)c1cc(=O)c2ccc3ccccc3c2o1 |r,wU:7.10,wD:4.3,(20.04,-15.07,;18.7,-15.83,;18.69,-17.37,;17.37,-15.05,;16.03,-15.81,;14.7,-15.03,;13.36,-15.79,;13.36,-17.33,;14.68,-18.11,;16.01,-17.35,;12.02,-18.1,;12.02,-19.64,;10.68,-20.41,;10.67,-21.95,;9.34,-19.64,;8.01,-20.42,;6.68,-19.64,;6.68,-18.1,;5.35,-17.34,;5.34,-15.81,;6.67,-15.03,;8,-15.8,;8.01,-17.33,;9.35,-18.09,;10.68,-17.32,)|
Structure:
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