Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM414277
Substrate
n/a
Meas. Tech.
ChEMBL_2060127 (CHEMBL4715128)
IC50
12000±n/a nM
Citation
 Liu, Q; Xiao, HY; Batt, DG; Xiao, Z; Zhu, Y; Yang, MG; Li, N; Yip, S; Li, P; Sun, D; Wu, DR; Ruzanov, M; Sack, JS; Weigelt, CA; Wang, J; Li, S; Shuster, DJ; Xie, JH; Song, Y; Sherry, T; Obermeier, MT; Fura, A; Stefanski, K; Cornelius, G; Chacko, S; Khandelwal, P; Dudhgaonkar, S; Rudra, A; Nagar, J; Murali, V; Govindarajan, A; Denton, R; Zhao, Q; Meanwell, NA; Borzilleri, R; Dhar, TGM Azatricyclic Inverse Agonists of ROR?t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis. ACS Med Chem Lett 12:827-835 (2021) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM414277
Synonyms:
US10435369, Example 164
Type:
Small organic molecule
Emp. Form.:
C27H27F8NO4S
Mol. Mass.:
613.56
SMILES:
CC(C)(O)CC(=O)N[C@@H]1CC[C@@]2([C@H]1CCc1cc(ccc21)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
Structure:
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