Reaction Details 
Report a problem with these data
Report a problem with these dataTarget
Cytochrome P450 2C19
Ligand
BDBM50451447
Substrate
n/a
Meas. Tech.
ChEMBL_1745297 (CHEMBL4179807)
IC50
1320±n/a nM
Citation
Storer, RI; Pike, A; Swain, NA; Alexandrou, AJ; Bechle, BM; Blakemore, DC; Brown, AD; Castle, NA; Corbett, MS; Flanagan, NJ; Fengas, D; Johnson, MS; Jones, LH; Marron, BE; Payne, CE; Printzenhoff, D; Rawson, DJ; Rose, CR; Ryckmans, T; Sun, J; Theile, JW; Torella, R; Tseng, E; Warmus, JS Highly potent and selective Na Bioorg Med Chem Lett 27:4805-4811 (2017) [PubMed] ArticleMore Info.:
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:
BDBM50451447
Synonyms:
CHEMBL4217988
Type:
Small organic molecule
Emp. Form.:
C35H32F3N7O3S2
Mol. Mass.:
719.799
SMILES:
FC(F)(F)c1cccc(c1)-c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1ccnc(CNCCC2CCNCC2)c1
Structure:
