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Target
Cytochrome P450 1A2
Ligand
BDBM253432
Substrate
n/a
Meas. Tech.
ChEMBL_1888792 (CHEMBL4390469)
IC50
>10000±n/a nM
Citation
 Lu, Z; Duan, JJ; Xiao, H; Neels, J; Wu, DR; Weigelt, CA; Sack, JS; Khan, J; Ruzanov, M; An, Y; Yarde, M; Karmakar, A; Vishwakrishnan, S; Baratam, V; Shankarappa, H; Vanteru, S; Babu, V; Basha, M; Kumar Gupta, A; Kumaravel, S; Mathur, A; Zhao, Q; Salter-Cid, LM; Carter, PH; Murali Dhar, TG Identification of potent, selective and orally bioavailable phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfone analogues as ROR?t inverse agonists. Bioorg Med Chem Lett 29:2265-2269 (2019) [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:
BDBM253432
Synonyms:
US9458171, 392
Type:
Small organic molecule
Emp. Form.:
C29H27F8NO5S
Mol. Mass.:
653.581
SMILES:
OC(=O)C12CCC(CC1)(CC2)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Structure:
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