Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50541922
Substrate
n/a
Meas. Tech.
ChEMBL_1985562 (CHEMBL4618968)
IC50
>20000±n/a nM
Citation
 Cherney, RJ; Cornelius, LAM; Srivastava, A; Weigelt, CA; Marcoux, D; Duan, JJ; Shi, Q; Batt, DG; Liu, Q; Yip, S; Wu, DR; Ruzanov, M; Sack, J; Khan, J; Wang, J; Yarde, M; Cvijic, ME; Mathur, A; Li, S; Shuster, D; Khandelwal, P; Borowski, V; Xie, J; Obermeier, M; Fura, A; Stefanski, K; Cornelius, G; Tino, JA; Macor, JE; Salter-Cid, L; Denton, R; Zhao, Q; Carter, PH; Dhar, TGM Discovery of BMS-986251: A Clinically Viable, Potent, and Selective ROR?t Inverse Agonist. ACS Med Chem Lett 11:1221-1227 (2020) [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:
BDBM50541922
Synonyms:
Bms-986251
Type:
Small organic molecule
Emp. Form.:
C30H29F8NO5S
Mol. Mass.:
667.607
SMILES:
[H][C@@]12CCc3cc(ccc3[C@@]1(CCN2C(=O)[C@@H]1CC[C@H](C[C@@H]1C)C(O)=O)S(=O)(=O)c1ccc(F)cc1)C(F)(C(F)(F)F)C(F)(F)F |r|
Structure:
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