Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50534425
Substrate
n/a
Meas. Tech.
ChEMBL_1928944 (CHEMBL4432120)
IC50
>30000±n/a nM
Citation
 Qiu, Z; Lin, X; Zhou, M; Liu, Y; Zhu, W; Chen, W; Zhang, W; Guo, L; Liu, H; Wu, G; Huang, M; Jiang, M; Xu, Z; Zhou, Z; Qin, N; Ren, S; Qiu, H; Zhong, S; Zhang, Y; Zhang, Y; Wu, X; Shi, L; Shen, F; Mao, Y; Zhou, X; Yang, W; Wu, JZ; Yang, G; Mayweg, AV; Shen, HC; Tang, G Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors. J Med Chem 59:7651-66 (2016) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C19
Synonyms:
(S)-limonene 6-monooxygenase | Cytochrome P450-11A | P450-254C | Mephenytoin 4-hydroxylase | (S)-limonene 7-monooxygenase | Cytochrome P450 2C19 (CYP2C19) | CYP2C19 | CYPIIC17 | (R)-limonene 6-monooxygenase | CYPIIC19 | Fenbendazole monooxygenase (4'-hydroxylating) | CP2CJ_HUMAN | Cytochrome P450 2C19 [I331V] | Cytochrome P450-254C | P450-11A
Type:
Enzyme
Mol. Mass.:
55935.47
Organism:
Human
Description:
P33261
Residue:
490
Sequence:
MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50534425
Synonyms:
CHEMBL4541225
Type:
Small organic molecule
Emp. Form.:
C22H21F3N4O4S
Mol. Mass.:
494.5
SMILES:
C[C@@]1(C(=C(NC(=N1)c2nccs2)CN3CC(C[C@H]3C(=O)O)(F)F)C(=O)OC)c4ccc(cc4)F
Structure:
Search PDB for entries with ligand similarity: