Compile Data Set for Download or QSAR
Found 19 Enz. Inhib. hit(s) with all data for entry = 1046
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8336(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
Affinity DataKi:  0.0800nM ΔG°:  -57.1kJ/molepH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8337(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
Affinity DataKi:  0.110nM ΔG°:  -56.3kJ/molepH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8339(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
Affinity DataKi:  0.190nM ΔG°:  -54.9kJ/molepH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8338(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
Affinity DataKi:  0.950nM ΔG°:  -51.0kJ/molepH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8337(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES Fc1cccc(c1F)-c1cc2c(NC(=O)C3CCCC3)n[nH]c2nn1
Show InChI InChI=1S/C17H15F2N5O/c18-12-7-3-6-10(14(12)19)13-8-11-15(22-24-16(11)23-21-13)20-17(25)9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H2,20,22,23,24,25)
Affinity DataKi:  5nM ΔG°:  -46.7kJ/molepH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8336(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-c]pyridazin-3-...)
Show SMILES O=C(Nc1n[nH]c2nnc(cc12)-c1cccnc1)C1CC1
Show InChI InChI=1S/C14H12N6O/c21-14(8-3-4-8)16-12-10-6-11(9-2-1-5-15-7-9)17-19-13(10)20-18-12/h1-2,5-8H,3-4H2,(H2,16,18,19,20,21)
Affinity DataKi:  5nM ΔG°:  -46.7kJ/molepH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8338(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C19H20F2N6O/c1-2-27-8-6-11(7-9-27)19(28)22-17-13-10-15(23-25-18(13)26-24-17)12-4-3-5-14(20)16(12)21/h3-5,10-11H,2,6-9H2,1H3,(H2,22,24,25,26,28)
Affinity DataKi:  450nM ΔG°:  -35.7kJ/molepH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8339(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CCN1CCC(CC(=O)Nc2n[nH]c3nnc(cc23)-c2cccc(F)c2F)CC1
Show InChI InChI=1S/C20H22F2N6O/c1-2-28-8-6-12(7-9-28)10-17(29)23-19-14-11-16(24-26-20(14)27-25-19)13-4-3-5-15(21)18(13)22/h3-5,11-12H,2,6-10H2,1H3,(H2,23,25,26,27,29)
Affinity DataKi:  540nM ΔG°:  -35.3kJ/molepH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8327(4-(dimethylamino)-N-{5-phenyl-1H-pyrazolo[3,4-c]py...)
Show SMILES CN(C)CCCC(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C17H20N6O/c1-23(2)10-6-9-15(24)18-16-13-11-14(12-7-4-3-5-8-12)19-21-17(13)22-20-16/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,18,20,21,22,24)
Affinity DataKi:  1.70E+3nM ΔG°:  -32.5kJ/molepH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8330(N-{5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl}butan...)
Show SMILES CCCC(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C15H15N5O/c1-2-6-13(21)16-14-11-9-12(10-7-4-3-5-8-10)17-19-15(11)20-18-14/h3-5,7-9H,2,6H2,1H3,(H2,16,18,19,20,21)
Affinity DataIC50: 4nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8334(5-(4-ethylpiperazin-1-yl)-N-{5-phenyl-1H-pyrazolo[...)
Show SMILES CCN1CCN(CCCCC(=O)Nc2n[nH]c3nnc(cc23)-c2ccccc2)CC1
Show InChI InChI=1S/C22H29N7O/c1-2-28-12-14-29(15-13-28)11-7-6-10-20(30)23-21-18-16-19(17-8-4-3-5-9-17)24-26-22(18)27-25-21/h3-5,8-9,16H,2,6-7,10-15H2,1H3,(H2,23,25,26,27,30)
Affinity DataIC50: 5nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8335(N-[5-(2,3-difluorophenyl)-1H-pyrazolo[3,4-c]pyrida...)
Show SMILES CN(C)CCCC(=O)Nc1n[nH]c2nnc(cc12)-c1cccc(F)c1F
Show InChI InChI=1S/C17H18F2N6O/c1-25(2)8-4-7-14(26)20-16-11-9-13(21-23-17(11)24-22-16)10-5-3-6-12(18)15(10)19/h3,5-6,9H,4,7-8H2,1-2H3,(H2,20,22,23,24,26)
Affinity DataIC50: 5nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8332(4-(morpholin-4-yl)-N-{5-phenyl-1H-pyrazolo[3,4-c]p...)
Show SMILES O=C(CCCN1CCOCC1)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C19H22N6O2/c26-17(7-4-8-25-9-11-27-12-10-25)20-18-15-13-16(14-5-2-1-3-6-14)21-23-19(15)24-22-18/h1-3,5-6,13H,4,7-12H2,(H2,20,22,23,24,26)
Affinity DataIC50: 5nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8331(4-(4-ethylpiperazin-1-yl)-N-{5-phenyl-1H-pyrazolo[...)
Show SMILES CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(cc23)-c2ccccc2)CC1
Show InChI InChI=1S/C21H27N7O/c1-2-27-11-13-28(14-12-27)10-6-9-19(29)22-20-17-15-18(16-7-4-3-5-8-16)23-25-21(17)26-24-20/h3-5,7-8,15H,2,6,9-14H2,1H3,(H2,22,24,25,26,29)
Affinity DataIC50: 7nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetGlycogen synthase kinase-3 alpha(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8333(1-methyl-N-{5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3...)
Show SMILES CN1CCC(CC1)C(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C18H20N6O/c1-24-9-7-13(8-10-24)18(25)19-16-14-11-15(12-5-3-2-4-6-12)20-22-17(14)23-21-16/h2-6,11,13H,7-10H2,1H3,(H2,19,21,22,23,25)
Affinity DataIC50: 9nMpH: 7.0 T: 2°CAssay Description:The biochemical activity of compounds was determined by incubation with specific enzyme and substrate in the presence 10 uM ATP/ [gamma-33P] ATP. Aft...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8319(N-[5-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl...)
Show SMILES CCCC(=O)Nc1n[nH]c2ncc(cc12)-c1cccnc1
Show InChI InChI=1S/C15H15N5O/c1-2-4-13(21)18-15-12-7-11(9-17-14(12)19-20-15)10-5-3-6-16-8-10/h3,5-9H,2,4H2,1H3,(H2,17,18,19,20,21)
Affinity DatapH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8315(N-[5-(2-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-3-...)
Show SMILES CCCC(=O)Nc1n[nH]c2ncc(cc12)-c1ccccc1F
Show InChI InChI=1S/C16H15FN4O/c1-2-5-14(22)19-16-12-8-10(9-18-15(12)20-21-16)11-6-3-4-7-13(11)17/h3-4,6-9H,2,5H2,1H3,(H2,18,19,20,21,22)
Affinity DatapH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8330(N-{5-phenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl}butan...)
Show SMILES CCCC(=O)Nc1n[nH]c2nnc(cc12)-c1ccccc1
Show InChI InChI=1S/C15H15N5O/c1-2-6-13(21)16-14-11-9-12(10-7-4-3-5-8-10)17-19-15(11)20-18-14/h3-5,7-9H,2,6H2,1H3,(H2,16,18,19,20,21)
Affinity DatapH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
GlaxoSmithKline

LigandPNGBDBM8308(N-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-3-yl}butanam...)
Show SMILES CCCC(=O)Nc1n[nH]c2ncc(cc12)-c1ccccc1
Show InChI InChI=1S/C16H16N4O/c1-2-6-14(21)18-16-13-9-12(10-17-15(13)19-20-16)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3,(H2,17,18,19,20,21)
Affinity DatapH: 7.5 T: 2°CAssay Description:In vitro kinase assay using purified CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...More data for this Ligand-Target Pair