Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) for PDB: 2FDU
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human BioMolecular Research Institute

LigandPNGBDBM12347(CHEMBL360998 | US8609708, 56 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
Affinity DataKi:  1.42E+4nM ΔG°:  -28.8kJ/molepH: 7.5 T: 2°CAssay Description:To measure CYP2A6 activity, coumarin 7-hydroxylation was determined. The formation of the coumarin metabolite, 7-hydroxycoumarin, was determined fluo...More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human BioMolecular Research Institute

LigandPNGBDBM12347(CHEMBL360998 | US8609708, 56 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
Affinity DataKi:  4.72E+4nMAssay Description:Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6More data for this Ligand-Target Pair
TargetCytochrome P450 2A6(Homo sapiens (Human))
Human BioMolecular Research Institute

LigandPNGBDBM12347(CHEMBL360998 | US8609708, 56 | dimethyl({[5-(pyrid...)
Show SMILES CN(C)Cc1ccc(o1)-c1cccnc1
Show InChI InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
Affinity DataIC50: 2.83E+4nMAssay Description:The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay ...More data for this Ligand-Target Pair