Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50046187
Substrate
n/a
Meas. Tech.
ChEMBL_1447584 (CHEMBL3373779)
IC50
72000±n/a nM
Citation
 Hoekstra, WJ; Garvey, EP; Moore, WR; Rafferty, SW; Yates, CM; Schotzinger, RJ Design and optimization of highly-selective fungal CYP51 inhibitors. Bioorg Med Chem Lett 24:3455-8 (2014) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C19
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | (S)-limonene 7-monooxygenase | CP2CJ_HUMAN | CYP2C19 | CYPIIC17 | CYPIIC19 | Cytochrome P450 2C19 (CYP2C19) | Cytochrome P450 2C19 [I331V] | Cytochrome P450-11A | Cytochrome P450-254C | Fenbendazole monooxygenase (4'-hydroxylating) | Mephenytoin 4-hydroxylase | P450-11A | P450-254C
Type:
Enzyme
Mol. Mass.:
55935.47
Organism:
Homo sapiens (Human)
Description:
P33261
Residue:
490
Sequence:
MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50046187
Synonyms:
CHEMBL3311228
Type:
Small organic molecule
Emp. Form.:
C23H16F7N5O2
Mol. Mass.:
527.3943
SMILES:
O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(cn1)-c1ccc(OCC(F)(F)F)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: