Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50014554
Substrate
n/a
Meas. Tech.
ChEMBL_1350976 (CHEMBL3268875)
IC50
>50000±n/a nM
Citation
 Manning, DD; Guo, C; Zhang, Z; Ryan, KN; Naginskaya, J; Choo, SH; Masih, L; Earley, WG; Wierschke, JD; Newman, AS; Brady, CA; Barnes, NM; Guzzo, PR The discovery of diazepinone-based 5-HT3 receptor partial agonists. Bioorg Med Chem Lett 24:2578-81 (2014) [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:
BDBM50014554
Synonyms:
CHEMBL3261485
Type:
Small organic molecule
Emp. Form.:
C18H22N4O2
Mol. Mass.:
326.3929
SMILES:
COc1cc2C(=O)N(CCn3ncc(c1)c23)[C@@H]1CN2CCC1CC2 |r,wD:16.18,(1.85,-13.55,;3.19,-14.32,;4.52,-13.55,;4.52,-12.01,;5.85,-11.24,;5.61,-9.71,;4.14,-9.26,;6.67,-8.57,;8.2,-8.69,;9.08,-9.96,;8.63,-11.43,;9.57,-12.78,;8.66,-14.03,;7.19,-13.55,;5.85,-14.32,;7.19,-12.01,;6.1,-7.13,;4.57,-6.91,;4.01,-5.47,;4.98,-4.27,;6.5,-4.5,;7.06,-5.93,;6.1,-4.9,;5.34,-6.23,)|
Structure:
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