Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50177015
Substrate
n/a
Meas. Tech.
ChEMBL_1613613 (CHEMBL3855413)
IC50
608±n/a nM
Citation
 Tice, CM; Noto, PB; Fan, KY; Zhao, W; Lotesta, SD; Dong, C; Marcus, AP; Zheng, YJ; Chen, G; Wu, Z; Van Orden, R; Zhou, J; Bukhtiyarov, Y; Zhao, Y; Lipinski, K; Howard, L; Guo, J; Kandpal, G; Meng, S; Hardy, A; Krosky, P; Gregg, RE; Leftheris, K; McKeever, BM; Singh, SB; Lala, D; McGeehan, GM; Zhuang, L; Claremon, DA Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg Med Chem Lett 26:5044-5050 (2016) [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:
BDBM50177015
Synonyms:
CHEMBL3814206 | US10144715, Compound 19-1
Type:
Small organic molecule
Emp. Form.:
C21H27F3N4O4S
Mol. Mass.:
488.524
SMILES:
CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Structure:
Search PDB for entries with ligand similarity: