Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50409893
Substrate
n/a
Meas. Tech.
ChEMBL_51556 (CHEMBL661229)
Ki
145000±n/a nM
Citation
 Afzelius, L; Zamora, I; Masimirembwa, CM; Karlén, A; Andersson, TB; Mecucci, S; Baroni, M; Cruciani, G Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors. J Med Chem 47:907-14 (2004) [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:
BDBM50409893
Synonyms:
CHEMBL2096747
Type:
Small organic molecule
Emp. Form.:
C16H15F2N3O4S
Mol. Mass.:
383.37
SMILES:
COc1ccnc(C[S@@](=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC |r|
Structure:
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