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Target
Cytochrome P450 2C19
Ligand
BDBM50444436
Substrate
n/a
Meas. Tech.
ChEMBL_1280216 (CHEMBL3094697)
IC50
>50000±n/a nM
Citation
 Zeng, Q; Nair, AG; Rosenblum, SB; Huang, HC; Lesburg, CA; Jiang, Y; Selyutin, O; Chan, TY; Bennett, F; Chen, KX; Venkatraman, S; Sannigrahi, M; Velazquez, F; Duca, JS; Gavalas, S; Huang, Y; Pu, H; Wang, L; Pinto, P; Vibulbhan, B; Agrawal, S; Ferrari, E; Jiang, CK; Li, C; Hesk, D; Gesell, J; Sorota, S; Shih, NY; Njoroge, FG; Kozlowski, JA Discovery of an irreversible HCV NS5B polymerase inhibitor. Bioorg Med Chem Lett 23:6585-7 (2013) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C19
Synonyms:
CP2CJ_HUMAN | CYP2C19 | CYPIIC17 | CYPIIC19 | Cytochrome P450 2C19 (CYP2C19) | Cytochrome P450 2C19 [I331V] | Mephenytoin 4-hydroxylase | P450-11A | P450-254C
Type:
Enzyme
Mol. Mass.:
55935.47
Organism:
Homo sapiens (Human)
Description:
P33261
Residue:
490
Sequence:
MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVVGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50444436
Synonyms:
CHEMBL3092124
Type:
Small organic molecule
Emp. Form.:
C25H17ClFN3O3
Mol. Mass.:
461.872
SMILES:
Cc1cc2c(c(C(O)=O)n(Cc3cc4ccccc4nc3Cl)c2cc1F)-c1ccc[nH]c1=O |(42.83,-22,;44.16,-22.77,;45.49,-22,;46.83,-22.76,;48.3,-22.27,;49.22,-23.52,;50.76,-23.51,;51.52,-22.17,;51.54,-24.84,;48.31,-24.78,;49.09,-26.11,;48.34,-27.45,;46.8,-27.46,;46.05,-28.8,;44.51,-28.81,;43.75,-30.15,;44.54,-31.48,;46.07,-31.46,;46.82,-30.12,;48.37,-30.11,;49.12,-28.77,;50.66,-28.74,;46.83,-24.31,;45.49,-25.08,;44.16,-24.31,;42.82,-25.08,;48.3,-20.74,;46.98,-19.97,;46.97,-18.43,;48.31,-17.66,;49.65,-18.44,;49.64,-19.97,;50.97,-20.75,)|
Structure:
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