Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM214689
Substrate
BDBM50103593
Meas. Tech.
CYP450 Inhibition Assay
Temperature
310.15±n/a K
IC50
15900±n/a nM
Comments
extracted
Citation
 Holladay, MW; Setti, E Optically active pyrazolylaminoquinazoline, and pharmaceutical compositions and methods of use thereof US Patent  US9295672 Publication Date 3/29/2016 
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:
BDBM214689
Synonyms:
US9295672, (S)-(4-fluorophenyl)(4-((5-methyl-1H-pyrazol-3-yl)amino)quinazolin-2-yl)methanol
Type:
Small organic molecule
Emp. Form.:
C19H16FN5O
Mol. Mass.:
349.3616
SMILES:
Cc1cc(Nc2nc(nc3ccccc23)[C@@H](O)c2ccc(F)cc2)n[nH]1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM50103593
Synonyms:
Mephenytoin | Mesantoin | Methoin
Type:
Small organic molecule
Emp. Form.:
C12H14N2O2
Mol. Mass.:
218.2518
SMILES:
CCC1(NC(=O)N(C)C1=O)c1ccccc1
Structure:
Search PDB for entries with ligand similarity: