Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50330259
Substrate
n/a
Meas. Tech.
ChEMBL_676303 (CHEMBL1273544)
IC50
>10000±n/a nM
Citation
 Gibbs, AC; Abad, MC; Zhang, X; Tounge, BA; Lewandowski, FA; Struble, GT; Sun, W; Sui, Z; Kuo, LC Electron density guided fragment-based lead discovery of ketohexokinase inhibitors. J Med Chem 53:7979-91 (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:
BDBM50330259
Synonyms:
CHEMBL1236391 | N-(3-(methylthio)-1-phenyl-1H-indazol-6-yl)piperidine-4-carboxamide | N-[3-(methylsulfanyl)-1-phenyl-1H-indazol-6-yl]piperidine-4-carboxamide | US8822447, 6 | US9771375, Example 6
Type:
Small organic molecule
Emp. Form.:
C20H22N4OS
Mol. Mass.:
366.48
SMILES:
CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
Structure:
Search PDB for entries with ligand similarity: