Target
Cytochrome P450 1A2
Ligand
BDBM50122650
Substrate
n/a
Meas. Tech.
ChEMBL_1519884 (CHEMBL3624807)
IC50
>40000±n/a nM
Citation
 Balog, ARampulla, RMartin, GSKrystek, SRAttar, RDell-John, JDiMarco, JDFairfax, DGougoutas, JHolst, CLNation, ARizzo, CRossiter, LMSchweizer, LShan, WSpergel, SSpires, TCornelius, GGottardis, MTrainor, GVite, GDSalvati, ME Discovery of BMS-641988, a Novel Androgen Receptor Antagonist for the Treatment of Prostate Cancer. ACS Med Chem Lett 6:908-12 (2015) [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:
BDBM50122650
Synonyms:
CHEMBL3623127
Type:
Small organic molecule
Emp. Form.:
C20H20F3N3O5S
Mol. Mass.:
471.45
SMILES:
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(C)O[C@]2(C)C[C@H]1NS(=O)(=O)CC)c1ccc(C#N)c(c1)C(F)(F)F |r,TLB:16:15:1.7:11|
Structure:
Search PDB for entries with ligand similarity: