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Target
Cytochrome P450 2C19
Ligand
BDBM50447466
Substrate
n/a
Meas. Tech.
ChEMBL_1288282 (CHEMBL3117565)
IC50
2200±n/a nM
Citation
 Xu, L; Liu, H; Hong, A; Vivian, R; Murray, BP; Callebaut, C; Choi, YC; Lee, MS; Chau, J; Tsai, LK; Stray, KM; Strickley, RG; Wang, J; Tong, L; Swaminathan, S; Rhodes, GR; Desai, MC Structure-activity relationships of diamine inhibitors of cytochrome P450 (CYP) 3A as novel pharmacoenhancers. Part II: P2/P3 region and discovery of cobicistat (GS-9350). Bioorg Med Chem Lett 24:995-9 (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:
BDBM50447466
Synonyms:
CHEMBL3115191
Type:
Small organic molecule
Emp. Form.:
C38H46N8O4S2
Mol. Mass.:
742.953
SMILES:
CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1 |r|
Structure:
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