Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50448434
Substrate
n/a
Meas. Tech.
ChEMBL_1293203 (CHEMBL3123390)
IC50
>33000±n/a nM
Citation
 Kazmierski, WM; Maynard, A; Duan, M; Baskaran, S; Botyanszki, J; Crosby, R; Dickerson, S; Tallant, M; Grimes, R; Hamatake, R; Leivers, M; Roberts, CD; Walker, J Novel spiroketal pyrrolidine GSK2336805 potently inhibits key hepatitis C virus genotype 1b mutants: from lead to clinical compound. J Med Chem 57:2058-73 (2014) [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:
BDBM50448434
Synonyms:
CHEMBL3121951
Type:
Small organic molecule
Emp. Form.:
C42H52N8O8
Mol. Mass.:
796.9111
SMILES:
COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO2 |r|
Structure:
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