Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50313987
Substrate
n/a
Meas. Tech.
ChEMBL_615762 (CHEMBL1100116)
IC50
11500±n/a nM
Citation
 Beaulieu, PL; Dansereau, N; Duan, J; Garneau, M; Gillard, J; McKercher, G; LaPlante, S; Lagacée, L; Thauvette, L; Kukolj, G Benzimidazole Thumb Pocket I finger-loop inhibitors of HCV NS5B polymerase: improved drug-like properties through C-2 SAR in three sub-series. Bioorg Med Chem Lett 20:1825-9 (2010) [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:
BDBM50313987
Synonyms:
3-(4-(1-(1-cyclohexyl-2-(furan-3-yl)-1H-benzo[d]imidazole-5-carboxamido)cyclopentanecarboxamido)phenyl)acrylic acid | CHEMBL1077334
Type:
Small organic molecule
Emp. Form.:
C33H34N4O5
Mol. Mass.:
566.6469
SMILES:
OC(=O)\C=C\c1ccc(NC(=O)C2(CCCC2)NC(=O)c2ccc3n(C4CCCCC4)c(nc3c2)-c2ccoc2)cc1
Structure:
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