Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM189322
Substrate
BDBM189323
Meas. Tech.
Fluorescent High Throughput P450 Assay
IC50
>1.00e+5± 3e+2 nM
Citation
 Maj, R; Pattarino, F; Mura, E; Barberis, A Phospholipid drug analogs US Patent  US9173935 Publication Date 11/3/2015 
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:
BDBM189322
Synonyms:
US9173935, SC12
Type:
Small organic molecule
Emp. Form.:
C46H75N6O11P
Mol. Mass.:
919.0951
SMILES:
CCCCCCCCCCCC(=O)OCC(CCP(O)(=O)OCCNC(=O)c1ccc(Cn2c3nc(OCCOC)nc(N)c3[nH]c2=O)cc1)OC(=O)CCCCCCCCCCC
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM189323
Synonyms:
US9173935, CEC
Type:
Substrate
Emp. Form.:
C12H9NO3
Mol. Mass.:
215.2048
SMILES:
CCOc1ccc2cc(C#N)c(=O)oc2c1
Structure:
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