Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM214690
Substrate
BDBM50420191
Meas. Tech.
CYP450 Inhibition Assay
Temperature
310.15±n/a K
IC50
1700±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 1A2
Synonyms:
CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3
Type:
Enzyme
Mol. Mass.:
58423.38
Organism:
Homo sapiens (Human)
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
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:
BDBM50420191
Synonyms:
ACETPHENETIDIN | Acetophenetidin | PHENACETIN
Type:
Small organic molecule
Emp. Form.:
C10H13NO2
Mol. Mass.:
179.2157
SMILES:
CCOc1ccc(NC(C)=O)cc1
Structure:
Search PDB for entries with ligand similarity: