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Target
Cytochrome P450 2C19
Ligand
BDBM50552393
Substrate
n/a
Meas. Tech.
ChEMBL_2034109 (CHEMBL4688267)
IC50
30±n/a nM
Citation
 Xiao, HY; Li, N; Duan, JJ; Jiang, B; Lu, Z; Ngu, K; Tino, J; Kopcho, LM; Lu, H; Chen, J; Tebben, AJ; Sheriff, S; Chang, CY; Yanchunas, J; Calambur, D; Gao, M; Shuster, DJ; Susulic, V; Xie, JH; Guarino, VR; Wu, DR; Gregor, KR; Goldstine, CB; Hynes, J; Macor, JE; Salter-Cid, L; Burke, JR; Shaw, PJ; Dhar, TGM Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNF? Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches. J Med Chem 63:15050-15071 (2020) [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:
BDBM50552393
Synonyms:
CHEMBL4779059
Type:
Small organic molecule
Emp. Form.:
C24H23ClN4O
Mol. Mass.:
418.919
SMILES:
Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(cc23)-c2cnc(nc2)C(C)(C)O)c1
Structure:
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