Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM50090682
Substrate
n/a
Meas. Tech.
ChEMBL_51549 (CHEMBL661223)
Ki
3000±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:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50090682
Synonyms:
6-azido-3-(6-azido-4-hydroxy-2-oxo-2H-3-chromenylmethyl)-4-hydroxy-2H-2-chromenone | CHEMBL96685
Type:
Small organic molecule
Emp. Form.:
C19H10N6O6
Mol. Mass.:
418.3193
SMILES:
Oc1c(Cc2c(O)c3cc(ccc3oc2=O)N=[N+]=[N-])c(=O)oc2ccc(cc12)N=[N+]=[N-]
Structure:
Search PDB for entries with ligand similarity: