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15 molecules are shown

Compile data set for download or QSAR
Wt: 402.4
BDBM5544
Wt: 377.4
BDBM5590
Wt: 406.4
BDBM5595
Wt: 472.6
BDBM11435
Wt: 431.5
BDBM11437
Wt: 402.5
BDBM11438
Wt: 402.4
BDBM11447
Wt: 388.4
BDBM11448
Wt: 387.4
BDBM11449
Wt: 403.4
BDBM11450
Wt: 361.4
BDBM11451
Wt: 402.4
BDBM11452
Wt: 430.5
BDBM11453
Wt: 401.4
BDBM11454
Wt: 463.5
BDBM11455

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 48 hits for monomerid = 5544,5590,5595,11435,11437,11438,11447,11448,11449,11450,11451,11452,11453,11454,11455   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase ZAP-70


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
PTK2B protein tyrosine kinase 2 beta (PTK2B)


(Homo sapiens (Human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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>1.00E+4n/an/an/an/an/an/an/an/a



Sandia National Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PYK2 by ESI-MS analysis


J Med Chem 55: 1926-39 (2012)


Article DOI: 10.1021/jm200979x
BindingDB Entry DOI: 10.7270/Q2R212DQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5595
PNG
(2-arylamino-pyrimidine deriv. 9e | 4-{[4-amino-6-(...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(OCC2CCCCC2)c1N=O
Show InChI InChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 5n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 9.5n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5590
PNG
(2-arylamino-pyrimidine deriv. 8b | 4-{[4-amino-6-(...)
Show SMILES Nc1cc(OCC2CCCCC2)nc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)
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n/an/a 2.90E+3n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5595
PNG
(2-arylamino-pyrimidine deriv. 9e | 4-{[4-amino-6-(...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nc(OCC2CCCCC2)c1N=O
Show InChI InChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)
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n/an/a 1.10n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 5.40n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(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 2 (CDK2)


(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-Dependent Kinase 2 (CDK2)


(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)
Cyclin-Dependent Kinase 2 (CDK2)


(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
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 2 (CDK2)


(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-Dependent Kinase 2 (CDK2)


(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
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-Dependent Kinase 2 (CDK2)


(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
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 2 (CDK2)


(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
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-Dependent Kinase 2 (CDK2)


(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
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-Dependent Kinase 1 (CDK1)


(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
Cyclin-Dependent Kinase 1 (CDK1)


(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 1 (CDK1)


(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
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-Dependent Kinase 1 (CDK1)


(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
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
Cyclin-Dependent Kinase 1 (CDK1)


(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
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
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))
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
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
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
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
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))
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
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
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
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
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
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 8.10n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2) Mutant (K89T)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 8.90n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2) Mutant (L83V/H84D)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 21n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) Mutant (F82H)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 33n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) Mutant (F82H/L83V/H84D)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 103n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2) Mutant (F82H/L83V/H84D/K89T)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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PubMed
n/an/a 120n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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PubMed
n/an/a 1.60E+3n/an/an/an/a7.530



University of Oxford



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 12.5 uM ATP/ [ga...


J Med Chem 49: 5470-7 (2006)


Article DOI: 10.1021/jm060216x
BindingDB Entry DOI: 10.7270/Q2TQ5ZS3
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM11435
PNG
(4-({5-[(4-aminocyclohexyl)oxy]-3-(propan-2-yl)pyra...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(O[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H32N6O3S/c1-15(2)20-14-25-29-21(26-17-7-11-19(12-8-17)33(30,31)28(3)4)13-22(27-23(20)29)32-18-9-5-16(24)6-10-18/h7-8,11-16,18,26H,5-6,9-10,24H2,1-4H3/t16-,18-
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PubMed
n/an/a 17n/an/an/an/a7.522



Vernalis (R&D) Ltd



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 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM11437
PNG
(N,N-dimethyl-4-{[5-(2-methylpropoxy)-3-(propan-2-y...)
Show SMILES CC(C)COc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C21H29N5O3S/c1-14(2)13-29-20-11-19(26-21(24-20)18(12-22-26)15(3)4)23-16-7-9-17(10-8-16)30(27,28)25(5)6/h7-12,14-15,23H,13H2,1-6H3
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PubMed
n/an/a 1.20E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



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 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM11438
PNG
(N-(4-methanesulfonylphenyl)-5-(2-methylpropoxy)-3-...)
Show SMILES CC(C)COc1cc(Nc2ccc(cc2)S(C)(=O)=O)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C20H26N4O3S/c1-13(2)12-27-19-10-18(24-20(23-19)17(11-21-24)14(3)4)22-15-6-8-16(9-7-15)28(5,25)26/h6-11,13-14,22H,12H2,1-5H3
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n/an/a 1.20E+3n/an/an/an/a7.522



Vernalis (R&D) Ltd



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 15: 863-7 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.073
BindingDB Entry DOI: 10.7270/Q2ZK5DWP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM11435
PNG
(4-({5-[(4-aminocyclohexyl)oxy]-3-(propan-2-yl)pyra...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(O[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H32N6O3S/c1-15(2)20-14-25-29-21(26-17-7-11-19(12-8-17)33(30,31)28(3)4)13-22(27-23(20)29)32-18-9-5-16(24)6-10-18/h7-8,11-16,18,26H,5-6,9-10,24H2,1-4H3/t16-,18-
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PubMed
n/an/a 2.80E+4n/an/an/an/an/a30



Martin-Luther-University Halle-Wittenberg



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 15: 823-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.091
BindingDB Entry DOI: 10.7270/Q2QZ2853
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM11437
PNG
(N,N-dimethyl-4-{[5-(2-methylpropoxy)-3-(propan-2-y...)
Show SMILES CC(C)COc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C21H29N5O3S/c1-14(2)13-29-20-11-19(26-21(24-20)18(12-22-26)15(3)4)23-16-7-9-17(10-8-16)30(27,28)25(5)6/h7-12,14-15,23H,13H2,1-6H3
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PubMed
n/an/a 5.00E+4n/an/an/an/an/a30



Martin-Luther-University Halle-Wittenberg



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 15: 823-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.091
BindingDB Entry DOI: 10.7270/Q2QZ2853
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM11438
PNG
(N-(4-methanesulfonylphenyl)-5-(2-methylpropoxy)-3-...)
Show SMILES CC(C)COc1cc(Nc2ccc(cc2)S(C)(=O)=O)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C20H26N4O3S/c1-13(2)12-27-19-10-18(24-20(23-19)17(11-21-24)14(3)4)22-15-6-8-16(9-7-15)28(5,25)26/h6-11,13-14,22H,12H2,1-5H3
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n/an/a 1.20E+4n/an/an/an/an/a30



Martin-Luther-University Halle-Wittenberg



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 15: 823-5 (2005)


Article DOI: 10.1016/j.bmcl.2004.10.091
BindingDB Entry DOI: 10.7270/Q2QZ2853
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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PubMed
n/an/a 600n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of ROCK2


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 800n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of PDK1


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 900n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of DYRK1a


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5590
PNG
(2-arylamino-pyrimidine deriv. 8b | 4-{[4-amino-6-(...)
Show SMILES Nc1cc(OCC2CCCCC2)nc(Nc2ccc(cc2)S(N)(=O)=O)n1
Show InChI InChI=1S/C17H23N5O3S/c18-15-10-16(25-11-12-4-2-1-3-5-12)22-17(21-15)20-13-6-8-14(9-7-13)26(19,23)24/h6-10,12H,1-5,11H2,(H2,19,23,24)(H3,18,20,21,22)
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n/an/a 5.30E+3n/an/an/an/a7.530



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


Bioorg Med Chem Lett 13: 3079-82 (2003)


Article DOI: 10.1016/s0960-894x(03)00651-6
BindingDB Entry DOI: 10.7270/Q2R78CDT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 9.5n/an/an/an/an/an/a



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 47: 3710-22 (2004)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM5544
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benz...)
Show SMILES NS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 5.40n/an/an/an/an/an/a



University of Newcastle



Assay Description
The enzyme was assayed with substrate histone H1 in the presence of 12.5 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which inhibits ...


J Med Chem 47: 3710-22 (2004)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)