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Target
Cytochrome P450 1A2
Ligand
BDBM50447393
Substrate
n/a
Meas. Tech.
ChEMBL_1291569 (CHEMBL3118925)
IC50
10000±n/a nM
Citation
 Liu, H; Xu, L; Hui, H; Vivian, R; Callebaut, C; Murray, BP; Hong, A; Lee, MS; Tsai, LK; Chau, JK; Stray, KM; Cannizzaro, C; Choi, YC; Rhodes, GR; Desai, MC Structure-activity relationships of diamine inhibitors of cytochrome P450 (CYP) 3A as novel pharmacoenhancers, part I: core region. Bioorg Med Chem Lett 24:989-94 (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:
BDBM50447393
Synonyms:
CHEMBL3114722
Type:
Small organic molecule
Emp. Form.:
C37H48N6O4S2
Mol. Mass.:
704.945
SMILES:
CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Structure:
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