Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM214690
Substrate
BDBM138371
Meas. Tech.
CYP450 Inhibition Assay
Temperature
310.15±n/a K
IC50
15200±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 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM214690
Synonyms:
US9295672, (R)-(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:
BDBM138371
Synonyms:
US10278929, Diclofenac | US8877795, Diclofenac
Type:
Small organic molecule
Emp. Form.:
C14H12ClNO3
Mol. Mass.:
277.703
SMILES:
OC(=O)Cc1ccccc1Nc1c(O)cccc1Cl
Structure:
Search PDB for entries with ligand similarity: