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Compile Data Set for Download or QSAR

Found 87 hits with Last Name = 'parratt' and Initial = 'mj'   
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, beta


(Rattus norvegicus (rat))
BDBM17149
PNG
(2-imino-thiazolidin-4-one analog, 11 | 4-(5-{[(5Z)...)
Show SMILES NS(=O)(=O)c1ccc(cc1C(F)(F)F)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
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n/an/a 2n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11439
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1Cl
Show InChI InChI=1S/C20H25BrClN7O2S/c1-28(2)32(30,31)17-8-7-14(9-16(17)22)26-19-10-18(25-13-5-3-12(23)4-6-13)27-20-15(21)11-24-29(19)20/h7-13,26H,3-6,23H2,1-2H3,(H,25,27)/t12-,13-
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n/an/a 2n/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))
BDBM11429
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-cyclopentylpyra...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(cnn23)C2CCCC2)cc1
Show InChI InChI=1S/C25H35N7O2S/c1-31(2)35(33,34)21-13-11-20(12-14-21)29-24-15-23(28-19-9-7-18(26)8-10-19)30-25-22(16-27-32(24)25)17-5-3-4-6-17/h11-19,29H,3-10,26H2,1-2H3,(H,28,30)/t18-,19-
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n/an/a 4n/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))
BDBM11430
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-cyanopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(cnn23)C#N)cc1
Show InChI InChI=1S/C21H26N8O2S/c1-28(2)32(30,31)18-9-7-17(8-10-18)26-20-11-19(25-16-5-3-15(23)4-6-16)27-21-14(12-22)13-24-29(20)21/h7-11,13,15-16,26H,3-6,23H2,1-2H3,(H,25,27)/t15-,16-
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n/an/a 7n/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))
BDBM11431
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-chloropyrazolo[...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Cl)cnn23)cc1
Show InChI InChI=1S/C20H26ClN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)/t13-,14-
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n/an/a 8n/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))
BDBM11432
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-bromopyrazolo[1...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(Br)cnn23)cc1
Show InChI InChI=1S/C20H26BrN7O2S/c1-27(2)31(29,30)16-9-7-15(8-10-16)25-19-11-18(24-14-5-3-13(22)4-6-14)26-20-17(21)12-23-28(19)20/h7-14,25H,3-6,22H2,1-2H3,(H,24,26)/t13-,14-
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n/an/a 10n/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))
BDBM11440
PNG
(5-N-(4-aminocyclohexyl)-3-chloro-7-N-[4-(thiophene...)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)c2cccs2)n2ncc(Cl)c2n1
Show InChI InChI=1S/C22H23ClN6O2S2/c23-18-13-25-29-20(12-19(28-22(18)29)26-15-5-3-14(24)4-6-15)27-16-7-9-17(10-8-16)33(30,31)21-2-1-11-32-21/h1-2,7-15,27H,3-6,24H2,(H,26,28)/t14-,15-
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n/an/a 11n/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))
BDBM17150
PNG
(2-chloro-4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C14H10ClN3O4S2/c15-9-5-7(1-4-12(9)24(17,20)21)10-3-2-8(22-10)6-11-13(19)18-14(16)23-11/h1-6H,(H2,16,18,19)(H2,17,20,21)/b11-6-
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n/an/a 14n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11441
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)n2ncc(Br)c2n1
Show InChI InChI=1S/C24H25BrN6O2S/c25-21-15-27-31-23(14-22(30-24(21)31)28-17-8-6-16(26)7-9-17)29-18-10-12-20(13-11-18)34(32,33)19-4-2-1-3-5-19/h1-5,10-17,29H,6-9,26H2,(H,28,30)/t16-,17-
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n/an/a 16n/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))
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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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))
BDBM17151
PNG
(2-imino-thiazolidin-4-one analog, 13 | 4-(5-{1-[(5...)
Show SMILES C\C(=C1\SC(=N)NC1=O)c1ccc(o1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
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n/an/a 30n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11428
PNG
(4-({5-[(4-aminocyclohexyl)amino]-3-(propan-2-yl)py...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(N[C@H]3CC[C@H](N)CC3)nc12
Show InChI InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)/t16-,17-
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n/an/a 59n/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 (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11433
PNG
(4-[(5-{[4-(ethylamino)cyclohexyl]amino}-3-(propan-...)
Show SMILES CCN[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C25H37N7O2S/c1-6-26-18-7-9-19(10-8-18)28-23-15-24(32-25(30-23)22(16-27-32)17(2)3)29-20-11-13-21(14-12-20)35(33,34)31(4)5/h11-19,26,29H,6-10H2,1-5H3,(H,28,30)/t18-,19-
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n/an/a 61n/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))
BDBM17144
PNG
(2-imino-thiazolidin-4-one analog, 6 | 4-(5-{[(5Z)-...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
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n/an/a 80n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11434
PNG
(4-[(5-{[4-(diethylamino)cyclohexyl]amino}-3-(propa...)
Show SMILES CCN(CC)[C@H]1CC[C@@H](CC1)Nc1cc(Nc2ccc(cc2)S(=O)(=O)N(C)C)n2ncc(C(C)C)c2n1
Show InChI InChI=1S/C27H41N7O2S/c1-7-33(8-2)22-13-9-20(10-14-22)29-25-17-26(34-27(31-25)24(18-28-34)19(3)4)30-21-11-15-23(16-12-21)37(35,36)32(5)6/h11-12,15-20,22,30H,7-10,13-14H2,1-6H3,(H,29,31)/t20-,22-
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n/an/a 92n/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))
BDBM17144
PNG
(2-imino-thiazolidin-4-one analog, 6 | 4-(5-{[(5Z)-...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
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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 CDK2/Cyclin A was incubated at room temperature with substrate, and test compounds in the presence of 100 uM ATP...


Bioorg Med Chem Lett 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
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 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 2 (CDK2)


(Homo sapiens (Human))
BDBM17141
PNG
(2-imino-thiazolidin-4-one analog, 1 | 4-(5-{[(5Z)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
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n/an/a 180n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11443
PNG
(5-chloro-N-(4-methanesulfonylphenyl)-3-(propan-2-y...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(C)(=O)=O)cc(Cl)nc12
Show InChI InChI=1S/C16H17ClN4O2S/c1-10(2)13-9-18-21-15(8-14(17)20-16(13)21)19-11-4-6-12(7-5-11)24(3,22)23/h4-10,19H,1-3H3
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n/an/a 230n/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))
BDBM17141
PNG
(2-imino-thiazolidin-4-one analog, 1 | 4-(5-{[(5Z)-...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
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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 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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
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 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))
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))
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)
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM17151
PNG
(2-imino-thiazolidin-4-one analog, 13 | 4-(5-{1-[(5...)
Show SMILES C\C(=C1\SC(=N)NC1=O)c1ccc(o1)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
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n/an/a 430n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
Glycogen Synthase Kinase-3, beta


(Rattus norvegicus (rat))
BDBM17145
PNG
(2-imino-thiazolidin-4-one analog, 7 | N-[2-(dimeth...)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C18H20N4O4S2/c1-22(2)10-9-20-28(24,25)14-6-3-12(4-7-14)15-8-5-13(26-15)11-16-17(23)21-18(19)27-16/h3-8,11,20H,9-10H2,1-2H3,(H2,19,21,23)/b16-11-
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n/an/a 510n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17145
PNG
(2-imino-thiazolidin-4-one analog, 7 | N-[2-(dimeth...)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C18H20N4O4S2/c1-22(2)10-9-20-28(24,25)14-6-3-12(4-7-14)15-8-5-13(26-15)11-16-17(23)21-18(19)27-16/h3-8,11,20H,9-10H2,1-2H3,(H2,19,21,23)/b16-11-
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n/an/a 570n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17150
PNG
(2-chloro-4-(5-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin...)
Show SMILES NS(=O)(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C14H10ClN3O4S2/c15-9-5-7(1-4-12(9)24(17,20)21)10-3-2-8(22-10)6-11-13(19)18-14(16)23-11/h1-6H,(H2,16,18,19)(H2,17,20,21)/b11-6-
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n/an/a 570n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17149
PNG
(2-imino-thiazolidin-4-one analog, 11 | 4-(5-{[(5Z)...)
Show SMILES NS(=O)(=O)c1ccc(cc1C(F)(F)F)-c1ccc(\C=C2/SC(=N)NC2=O)o1
Show InChI InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
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n/an/a 610n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
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))
BDBM17153
PNG
(4-(5-{[(4Z)-3-oxo-5-thia-2,7-diazatricyclo[6.4.0.0...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=c2/sc3nc4ccccc4n3c2=O)o1
Show InChI InChI=1S/C20H13N3O4S2/c21-29(25,26)14-8-5-12(6-9-14)17-10-7-13(27-17)11-18-19(24)23-16-4-2-1-3-15(16)22-20(23)28-18/h1-11H,(H2,21,25,26)/b18-11-
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n/an/a 760n/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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
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))
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-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)
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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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)
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50288088
PNG
(5,8-Dichloro-2-ethoxy-benzo[d][1,3]oxazin-4-one | ...)
Show SMILES CCOc1nc2c(Cl)ccc(Cl)c2c(=O)o1
Show InChI InChI=1S/C10H7Cl2NO3/c1-2-15-10-13-8-6(12)4-3-5(11)7(8)9(14)16-10/h3-4H,2H2,1H3
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).


Bioorg Med Chem Lett 6: 2463-2466 (1996)


Article DOI: 10.1016/0960-894X(96)00455-6
BindingDB Entry DOI: 10.7270/Q2F47P4R
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(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 2 (CDK2)


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


(Homo sapiens (Human))
BDBM11442
PNG
(5-chloro-N-(4-methanesulfonylphenyl)pyrazolo[1,5-a...)
Show SMILES CS(=O)(=O)c1ccc(Nc2cc(Cl)nc3ccnn23)cc1
Show InChI InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
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n/an/a 2.00E+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 (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM11436
PNG
(4-({5-[(3-aminocyclohexyl)amino]-3-(propan-2-yl)py...)
Show SMILES CC(C)c1cnn2c(Nc3ccc(cc3)S(=O)(=O)N(C)C)cc(NC3CCCC(N)C3)nc12
Show InChI InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-17-8-10-19(11-9-17)33(31,32)29(3)4)13-21(28-23(20)30)26-18-7-5-6-16(24)12-18/h8-11,13-16,18,27H,5-7,12,24H2,1-4H3,(H,26,28)
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n/an/a 2.10E+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)
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50288091
PNG
(2-(4-Methoxy-phenoxy)-benzo[d][1,3]oxazin-4-one | ...)
Show SMILES COc1ccc(Oc2nc3ccccc3c(=O)o2)cc1
Show InChI InChI=1S/C15H11NO4/c1-18-10-6-8-11(9-7-10)19-15-16-13-5-3-2-4-12(13)14(17)20-15/h2-9H,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).


Bioorg Med Chem Lett 6: 2463-2466 (1996)


Article DOI: 10.1016/0960-894X(96)00455-6
BindingDB Entry DOI: 10.7270/Q2F47P4R
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM17146
PNG
((5Z)-2-imino-5-({5-[4-(piperazine-1-sulfonyl)pheny...)
Show SMILES N=C1NC(=O)\C(S1)=C\c1ccc(o1)-c1ccc(cc1)S(=O)(=O)N1CCNCC1
Show InChI InChI=1S/C18H18N4O4S2/c19-18-21-17(23)16(27-18)11-13-3-6-15(26-13)12-1-4-14(5-2-12)28(24,25)22-9-7-20-8-10-22/h1-6,11,20H,7-10H2,(H2,19,21,23)/b16-11-
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n/an/a 2.90E+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 17: 3880-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.110
BindingDB Entry DOI: 10.7270/Q28G8HZQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
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
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50288097
PNG
(CHEMBL81237 | [1-(2-Isopropylamino-4-oxo-4H-benzo[...)
Show SMILES CC(C)Nc1nc2cc(NC(=O)C(C)NC(=O)OCc3ccccc3)ccc2c(=O)o1
Show InChI InChI=1S/C22H24N4O5/c1-13(2)23-21-26-18-11-16(9-10-17(18)20(28)31-21)25-19(27)14(3)24-22(29)30-12-15-7-5-4-6-8-15/h4-11,13-14H,12H2,1-3H3,(H,23,26)(H,24,29)(H,25,27)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).


Bioorg Med Chem Lett 6: 2463-2466 (1996)


Article DOI: 10.1016/0960-894X(96)00455-6
BindingDB Entry DOI: 10.7270/Q2F47P4R
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
Human herpesvirus 1 protease


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM50288096
PNG
(5-Chloro-2-ethoxy-benzo[d][1,3]oxazin-4-one | CHEM...)
Show SMILES CCOc1nc2cccc(Cl)c2c(=O)o1
Show InChI InChI=1S/C10H8ClNO3/c1-2-14-10-12-7-5-3-4-6(11)8(7)9(13)15-10/h3-5H,2H2,1H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).


Bioorg Med Chem Lett 6: 2463-2466 (1996)


Article DOI: 10.1016/0960-894X(96)00455-6
BindingDB Entry DOI: 10.7270/Q2F47P4R
More data for this
Ligand-Target Pair
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