Reaction Details  Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50565986
Substrate
n/a
Meas. Tech.
ChEMBL_2094311 (CHEMBL4775574)
IC50
>40000±n/a nM
Citation
 Liu, C; Lin, J; Langevine, C; Smith, D; Li, J; Tokarski, JS; Khan, J; Ruzanov, M; Strnad, J; Zupa-Fernandez, A; Cheng, L; Gillooly, KM; Shuster, D; Zhang, Y; Thankappan, A; McIntyre, KW; Chaudhry, C; Elzinga, PA; Chiney, M; Chimalakonda, A; Lombardo, LJ; Macor, JE; Carter, PH; Burke, JR; Weinstein, DS Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2. J Med Chem 64:677-694 (2021) [PubMed]  Article
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:
BDBM50565986
Synonyms:
CHEMBL4789639
Type:
Small organic molecule
Emp. Form.:
C22H21FN6O3
Mol. Mass.:
439.4574
SMILES:
[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
Structure:
Search PDB for entries with ligand similarity: