Reaction Details  Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50609960
Substrate
n/a
Meas. Tech.
ChEMBL_2280045
IC50
7546±n/a nM
Citation
 Mao, J; Wang, D; Xu, P; Wang, Y; Zhang, H; Wang, S; Xu, F; Wang, J; Zhang, F Structure-Based Drug Design and Synthesis of Novel  J Med Chem 65:16451-16480 (2022) [PubMed]
Target
Name:
Cytochrome P450 1A2
Synonyms:
CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3
Type:
Enzyme
Mol. Mass.:
58423.38
Organism:
Homo sapiens (Human)
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
Inhibitor
Name:
BDBM50609960
Synonyms:
CHEMBL5290026
Type:
Small organic molecule
Emp. Form.:
C20H16ClN3O2S2
Mol. Mass.:
429.943
SMILES:
COc1cc(Nc2nc(cs2)-c2nc(cs2)-c2cccc(Cl)c2)cc(OC)c1
Structure:
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