Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50052247
Substrate
n/a
Meas. Tech.
ChEMBL_1456622 (CHEMBL3370222)
IC50
>5000±n/a nM
Citation
 Dragovich, PS; Fauber, BP; Boggs, J; Chen, J; Corson, LB; Ding, CZ; Eigenbrot, C; Ge, H; Giannetti, AM; Hunsaker, T; Labadie, S; Li, C; Liu, Y; Liu, Y; Ma, S; Malek, S; Peterson, D; Pitts, KE; Purkey, HE; Robarge, K; Salphati, L; Sideris, S; Ultsch, M; VanderPorten, E; Wang, J; Wei, B; Xu, Q; Yen, I; Yue, Q; Zhang, H; Zhang, X; Zhou, A Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg Med Chem Lett 24:3764-71 (2014) [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:
BDBM50052247
Synonyms:
CHEMBL3318482
Type:
Small organic molecule
Emp. Form.:
C19H13BrClNO2S
Mol. Mass.:
434.734
SMILES:
OC1=C(Sc2ccccc2C#N)C(=O)CC(C1)c1c(Cl)cccc1Br |c:1|
Structure:
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