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PubMed code 16325401

Compile data set for download or QSAR
Found 25 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
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11453
PNG
(4-({5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:15.14,wD:18.18,(2.02,7.53,;.68,6.76,;-.65,7.53,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25)/t13-,14-
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n/an/a 120n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11448
PNG
(4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimi...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
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n/an/a 140n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11448
PNG
(4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimi...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
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n/an/a 190n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11454
PNG
(5-N-(4-aminocyclohexyl)-7-N-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:13.12,wD:16.16,(.68,6.76,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24)/t12-,13-
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n/an/a 250n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11455
PNG
(5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)ph...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2ccccc2)n2ncnc2n1 |r,wU:4.7,wD:1.0,(-7.31,-8.65,;-7.31,-7.11,;-5.97,-6.34,;-5.97,-4.8,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-2.49,;-5.98,-1.72,;-5.98,-.18,;-4.65,.59,;-4.65,2.13,;-3.32,2.9,;-3.32,4.45,;-1.98,5.22,;-.65,4.45,;-.65,2.9,;-1.98,2.13,;.68,5.22,;2.17,5.61,;1.45,3.88,;.68,6.76,;-.65,7.53,;-.65,9.07,;.68,9.84,;2.02,9.07,;2.02,7.53,;-3.32,-.17,;-1.85,.31,;-.94,-.94,;-1.85,-2.18,;-3.31,-1.71,;-4.64,-2.49,)|
Show InChI InChI=1S/C23H25N7O2S/c24-16-6-8-17(9-7-16)27-21-14-22(30-23(29-21)25-15-26-30)28-18-10-12-20(13-11-18)33(31,32)19-4-2-1-3-5-19/h1-5,10-17,28H,6-9,24H2,(H,25,26,27,29)/t16-,17-
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n/an/a 260n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11452
PNG
(4-({5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(N)(=O)=O)n2ncnc2n1 |r,wU:4.7,wD:1.0,(-7.31,-8.65,;-7.31,-7.11,;-5.97,-6.34,;-5.97,-4.8,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-2.49,;-5.98,-1.72,;-5.98,-.18,;-4.65,.59,;-4.65,2.13,;-3.32,2.9,;-3.32,4.45,;-1.98,5.22,;-.65,4.45,;-.65,2.9,;-1.98,2.13,;.68,5.22,;.68,6.76,;2.17,5.61,;1.45,3.88,;-3.32,-.17,;-1.85,.31,;-.94,-.94,;-1.85,-2.18,;-3.31,-1.71,;-4.64,-2.49,)|
Show InChI InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
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n/an/a 270n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11448
PNG
(4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimi...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
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n/an/a 350n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11451
PNG
(4-{[5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimid...)
Show SMILES CCN(CC)c1cc(Nc2ccc(cc2)S(N)(=O)=O)n2ncnc2n1
Show InChI InChI=1S/C15H19N7O2S/c1-3-21(4-2)13-9-14(22-15(20-13)17-10-18-22)19-11-5-7-12(8-6-11)25(16,23)24/h5-10,19H,3-4H2,1-2H3,(H2,16,23,24)
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n/an/a 400n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11449
PNG
(4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyri...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
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n/an/a 730n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11452
PNG
(4-({5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(N)(=O)=O)n2ncnc2n1 |r,wU:4.7,wD:1.0,(-7.31,-8.65,;-7.31,-7.11,;-5.97,-6.34,;-5.97,-4.8,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-2.49,;-5.98,-1.72,;-5.98,-.18,;-4.65,.59,;-4.65,2.13,;-3.32,2.9,;-3.32,4.45,;-1.98,5.22,;-.65,4.45,;-.65,2.9,;-1.98,2.13,;.68,5.22,;.68,6.76,;2.17,5.61,;1.45,3.88,;-3.32,-.17,;-1.85,.31,;-.94,-.94,;-1.85,-2.18,;-3.31,-1.71,;-4.64,-2.49,)|
Show InChI InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-
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n/an/a 780n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11449
PNG
(4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyri...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(NC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
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n/an/a 970n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11444
PNG
(5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1...)
Show SMILES Brc1cccc(c1)-c1cc(NCc2ccncc2)n2nccc2n1
Show InChI InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11,21H,12H2
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n/an/a 1.80E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11451
PNG
(4-{[5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimid...)
Show SMILES CCN(CC)c1cc(Nc2ccc(cc2)S(N)(=O)=O)n2ncnc2n1
Show InChI InChI=1S/C15H19N7O2S/c1-3-21(4-2)13-9-14(22-15(20-13)17-10-18-22)19-11-5-7-12(8-6-11)25(16,23)24/h5-10,19H,3-4H2,1-2H3,(H2,16,23,24)
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n/an/a 3.40E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11455
PNG
(5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)ph...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2ccccc2)n2ncnc2n1 |r,wU:4.7,wD:1.0,(-7.31,-8.65,;-7.31,-7.11,;-5.97,-6.34,;-5.97,-4.8,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-2.49,;-5.98,-1.72,;-5.98,-.18,;-4.65,.59,;-4.65,2.13,;-3.32,2.9,;-3.32,4.45,;-1.98,5.22,;-.65,4.45,;-.65,2.9,;-1.98,2.13,;.68,5.22,;2.17,5.61,;1.45,3.88,;.68,6.76,;-.65,7.53,;-.65,9.07,;.68,9.84,;2.02,9.07,;2.02,7.53,;-3.32,-.17,;-1.85,.31,;-.94,-.94,;-1.85,-2.18,;-3.31,-1.71,;-4.64,-2.49,)|
Show InChI InChI=1S/C23H25N7O2S/c24-16-6-8-17(9-7-16)27-21-14-22(30-23(29-21)25-15-26-30)28-18-10-12-20(13-11-18)33(31,32)19-4-2-1-3-5-19/h1-5,10-17,28H,6-9,24H2,(H,25,26,27,29)/t16-,17-
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n/an/a 4.30E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11453
PNG
(4-({5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:15.14,wD:18.18,(2.02,7.53,;.68,6.76,;-.65,7.53,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25)/t13-,14-
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n/an/a 5.60E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11450
PNG
(4-({5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](O)CC3)nc3ncnn23)cc1 |r,wU:16.16,wD:13.12,(.68,6.76,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-5.97,-6.34,;-5.97,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C17H21N7O3S/c18-28(26,27)14-7-3-12(4-8-14)22-16-9-15(23-17-19-10-20-24(16)17)21-11-1-5-13(25)6-2-11/h3-4,7-11,13,22,25H,1-2,5-6H2,(H2,18,26,27)(H,19,20,21,23)/t11-,13-
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n/an/a 7.40E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11457
PNG
(5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-1,3,4,...)
Show SMILES Brc1cccc(c1)-c1cc(NCc2ccncc2)[n+]2[nH]cnc2n1
Show InChI InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
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n/an/a 8.80E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11451
PNG
(4-{[5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimid...)
Show SMILES CCN(CC)c1cc(Nc2ccc(cc2)S(N)(=O)=O)n2ncnc2n1
Show InChI InChI=1S/C15H19N7O2S/c1-3-21(4-2)13-9-14(22-15(20-13)17-10-18-22)19-11-5-7-12(8-6-11)25(16,23)24/h5-10,19H,3-4H2,1-2H3,(H2,16,23,24)
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n/an/a 1.10E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11447
PNG
(4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]py...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
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n/an/a 1.10E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclin-dependent kinase/G2/mitotic-specific cyclin- 1


(Homo sapiens (Human))		BDBM11454
PNG
(5-N-(4-aminocyclohexyl)-7-N-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:13.12,wD:16.16,(.68,6.76,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24)/t12-,13-
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n/an/a 1.60E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11453
PNG
(4-({5-[(4-aminocyclohexyl)amino]-[1,2,4]triazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:15.14,wD:18.18,(2.02,7.53,;.68,6.76,;-.65,7.53,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C19H26N8O2S/c1-26(2)30(28,29)16-9-7-15(8-10-16)24-18-11-17(25-19-21-12-22-27(18)19)23-14-5-3-13(20)4-6-14/h7-14,24H,3-6,20H2,1-2H3,(H,21,22,23,25)/t13-,14-
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n/an/a 2.00E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))		BDBM11457
PNG
(5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-1,3,4,...)
Show SMILES Brc1cccc(c1)-c1cc(NCc2ccncc2)[n+]2[nH]cnc2n1
Show InChI InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
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n/an/a 2.60E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified CDK enzyme was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP/ [...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11447
PNG
(4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]py...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cc(OCC3CCCCC3)nc3ncnn23)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
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n/an/a 2.90E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11454
PNG
(5-N-(4-aminocyclohexyl)-7-N-(4-methanesulfonylphen...)
Show SMILES CS(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3ncnn23)cc1 |r,wU:13.12,wD:16.16,(.68,6.76,;.68,5.22,;2.17,5.61,;1.45,3.88,;-.65,4.45,;-1.98,5.22,;-3.32,4.45,;-3.32,2.9,;-4.65,2.13,;-4.65,.59,;-5.98,-.18,;-5.98,-1.72,;-7.31,-2.49,;-7.31,-4.03,;-5.97,-4.8,;-5.97,-6.34,;-7.31,-7.11,;-7.31,-8.65,;-8.64,-6.34,;-8.64,-4.8,;-4.64,-2.49,;-3.31,-1.71,;-1.85,-2.18,;-.94,-.94,;-1.85,.31,;-3.32,-.17,;-1.98,2.13,;-.65,2.9,)|
Show InChI InChI=1S/C18H23N7O2S/c1-28(26,27)15-8-6-14(7-9-15)23-17-10-16(24-18-20-11-21-25(17)18)22-13-4-2-12(19)3-5-13/h6-13,23H,2-5,19H2,1H3,(H,20,21,22,24)/t12-,13-
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n/an/a 4.30E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Rattus norvegicus (rat))		BDBM11455
PNG
(5-N-(4-aminocyclohexyl)-7-N-[4-(benzenesulfonyl)ph...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2ccccc2)n2ncnc2n1 |r,wU:4.7,wD:1.0,(-7.31,-8.65,;-7.31,-7.11,;-5.97,-6.34,;-5.97,-4.8,;-7.31,-4.03,;-8.64,-4.8,;-8.64,-6.34,;-7.31,-2.49,;-5.98,-1.72,;-5.98,-.18,;-4.65,.59,;-4.65,2.13,;-3.32,2.9,;-3.32,4.45,;-1.98,5.22,;-.65,4.45,;-.65,2.9,;-1.98,2.13,;.68,5.22,;2.17,5.61,;1.45,3.88,;.68,6.76,;-.65,7.53,;-.65,9.07,;.68,9.84,;2.02,9.07,;2.02,7.53,;-3.32,-.17,;-1.85,.31,;-.94,-.94,;-1.85,-2.18,;-3.31,-1.71,;-4.64,-2.49,)|
Show InChI InChI=1S/C23H25N7O2S/c24-16-6-8-17(9-7-16)27-21-14-22(30-23(29-21)25-15-26-30)28-18-10-12-20(13-11-18)33(31,32)19-4-2-1-3-5-19/h1-5,10-17,28H,6-9,24H2,(H,25,26,27,29)/t16-,17-
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n/an/a 5.00E+4n/an/an/an/a7.522



Vernalis (R&D) Ltd



Assay Description
In vitro kinase assay using purified GSK-3 beta was incubated at room temperature with substrate, and test compounds in the presence of 10 uM ATP/ [g...

Bioorg Med Chem Lett 16: 1353-7 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.048
BindingDB Entry DOI: 10.7270/Q2TT4P5C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%