Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50090676
Substrate
n/a
Meas. Tech.
ChEMBL_51551 (CHEMBL840930)
Ki
45000±n/a nM
Citation
 Rao, S; Aoyama, R; Schrag, M; Trager, WF; Rettie, A; Jones, JP A refined 3-dimensional QSAR of cytochrome P450 2C9: computational predictions of drug interactions. J Med Chem 43:2789-96 (2000) [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:
Human
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50090676
Synonyms:
(+-)-2-(p-(2-thenoyl)phenyl)propionic acid | 2-(4-(2-Thenoyl)phenyl)propionsaeure | 2-[4-(thiophen-2-ylcarbonyl)phenyl]propanoic acid | 4-(2-Thenoyl)hydratropsaeure | CHEMBL956 | SUPROFEN | alpha-methyl-4-(2-thienylcarbonyl)benzeneacetic acid | p-2-thenoylhydratropic acid
Type:
Small organic molecule
Emp. Form.:
C14H12O3S
Mol. Mass.:
260.308
SMILES:
CC(C(O)=O)c1ccc(cc1)C(=O)c1cccs1
Structure:
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