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PubMed code 12699760

Compile data set for download or QSAR
Found 19 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8336
PNG
(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)
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PubMed
0.0800 -57.1n/an/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8337
PNG
(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)
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PubMed
0.110 -56.3n/an/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8339
PNG
(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)
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PubMed
0.190 -54.9n/an/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8338
PNG
(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)
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PubMed
0.950 -51.0n/an/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8337
PNG
(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)
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PubMed
5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8336
PNG
(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)
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PubMed
5 -46.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8338
PNG
(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)
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450 -35.7n/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8339
PNG
(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)
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540 -35.3n/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8327
PNG
(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)
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PubMed
1.70E+3 -32.5n/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8330
PNG
(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)
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PubMed
n/an/a 4n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8335
PNG
(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)
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n/an/a 5n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8334
PNG
(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)
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n/an/a 5n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8332
PNG
(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)
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n/an/a 5n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8331
PNG
(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)
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n/an/a 7n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
BDBM8333
PNG
(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)
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n/an/a 9n/an/an/an/a7.022



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8308
PNG
(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)
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PubMed
n/an/an/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8330
PNG
(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)
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n/an/an/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8319
PNG
(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)
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n/an/an/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM8315
PNG
(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)
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MMDB

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KEGG

UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/an/an/an/an/an/a7.521



GlaxoSmithKline



Assay 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...


Bioorg Med Chem Lett 13: 1581-4 (2003)


Article DOI: 10.1016/s0960-894x(03)00135-5
BindingDB Entry DOI: 10.7270/Q2BK19JV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%