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Compile Data Set for Download or QSAR

Found 77 hits of ic50 data for complexid = 92   
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
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)

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)

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/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5545
PNG
(4-(6-Cyclohexylmethoxy-2-ylamino)-N-methylbenzenes...)
Show SMILES CNS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H24N6O3S/c1-20-29(26,27)15-9-7-14(8-10-15)23-19-24-17-16(21-12-22-17)18(25-19)28-11-13-5-3-2-4-6-13/h7-10,12-13,20H,2-6,11H2,1H3,(H2,21,22,23,24,25)
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n/an/a 7n/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)

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 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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5594
PNG
(2-arylamino-pyrimidine deriv. 9d | 4-{[4-amino-6-(...)
Show SMILES NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
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n/an/a 34n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5546
PNG
(4-(6-Cyclohexylmethoxy-2-ylamino)-N,N-dimethylbenz...)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H26N6O3S/c1-26(2)30(27,28)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,21,22,23,24,25)
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n/an/a 56n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5547
PNG
(4-(6-Cyclohexylmethoxy-9H-purin-2-yl)-(4-methanesu...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H23N5O3S/c1-28(25,26)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)27-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)
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n/an/a 63n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5551
PNG
(4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzamid...)
Show SMILES NC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
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n/an/a 64n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5541
PNG
(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phen...)
Show SMILES Oc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
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n/an/a 69n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5549
PNG
(4-[6-Cyclohexylmethoxy-9H-purin-2-ylamino]benzene(...)
Show SMILES COc1cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)ccc1S(N)(=O)=O
Show InChI InChI=1S/C19H24N6O4S/c1-28-14-9-13(7-8-15(14)30(20,26)27)23-19-24-17-16(21-11-22-17)18(25-19)29-10-12-5-3-2-4-6-12/h7-9,11-12H,2-6,10H2,1H3,(H2,20,26,27)(H2,21,22,23,24,25)
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n/an/a 70n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5548
PNG
(6-(cyclohexylmethoxy)-N-(4-methanesulfinylphenyl)-...)
Show SMILES CS(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H23N5O2S/c1-27(25)15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)
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n/an/a 100n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5593
PNG
(2-arylamino-pyrimidine deriv. 9c | 6-(cyclohexylme...)
Show SMILES CSc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H23N5O2S/c1-26-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)25-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)
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n/an/a 120n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5557
PNG
(2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...)
Show SMILES NC(=O)Cc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H24N6O2/c21-16(27)10-13-6-8-15(9-7-13)24-20-25-18-17(22-12-23-18)19(26-20)28-11-14-4-2-1-3-5-14/h6-9,12,14H,1-5,10-11H2,(H2,21,27)(H2,22,23,24,25,26)
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n/an/a 130n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5553
PNG
(4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N,N-dim...)
Show SMILES CN(C)C(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C21H26N6O2/c1-27(2)20(28)15-8-10-16(11-9-15)24-21-25-18-17(22-13-23-18)19(26-21)29-12-14-6-4-3-5-7-14/h8-11,13-14H,3-7,12H2,1-2H3,(H2,22,23,24,25,26)
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n/an/a 200n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5552
PNG
(4-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)-N-methy...)
Show SMILES CNC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H24N6O2/c1-21-18(27)14-7-9-15(10-8-14)24-20-25-17-16(22-12-23-17)19(26-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,21,27)(H2,22,23,24,25,26)
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n/an/a 200n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5550
PNG
(3-(6-Cyclohexylmethoxy-9H-purin-2-ylamino)benzenes...)
Show SMILES NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
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n/an/a 210n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5592
PNG
(2-arylamino-pyrimidine deriv. 9b | 6-(cyclohexylme...)
Show SMILES COc1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
Show InChI InChI=1S/C18H23N5O3/c1-25-14-9-7-13(8-10-14)20-18-21-16(19)15(23-24)17(22-18)26-11-12-5-3-2-4-6-12/h7-10,12H,2-6,11H2,1H3,(H3,19,20,21,22)
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n/an/a 220n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5554
PNG
(1-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...)
Show SMILES CC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H23N5O2/c1-13(26)15-7-9-16(10-8-15)23-20-24-18-17(21-12-22-18)19(25-20)27-11-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H2,21,22,23,24,25)
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n/an/a 300n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5558
PNG
(2-(4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}p...)
Show SMILES N#CCc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H22N6O/c21-11-10-14-6-8-16(9-7-14)24-20-25-18-17(22-13-23-18)19(26-20)27-12-15-4-2-1-3-5-15/h6-9,13,15H,1-5,10,12H2,(H2,22,23,24,25,26)
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n/an/a 300n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5536
PNG
((3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phe...)
Show SMILES OCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C19H23N5O2/c25-10-14-7-4-8-15(9-14)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-2-1-3-6-13/h4,7-9,12-13,25H,1-3,5-6,10-11H2,(H2,20,21,22,23,24)
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n/an/a 400n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5591
PNG
(2-N-(3-bromophenyl)-6-(cyclohexylmethoxy)-5-nitros...)
Show SMILES Nc1nc(Nc2cccc(Br)c2)nc(OCC2CCCCC2)c1N=O
Show InChI InChI=1S/C17H20BrN5O2/c18-12-7-4-8-13(9-12)20-17-21-15(19)14(23-24)16(22-17)25-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H3,19,20,21,22)
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n/an/a 500n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5542
PNG
(6-(cyclohexylmethoxy)-N-(4-methoxyphenyl)-9H-purin...)
Show SMILES COc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H23N5O2/c1-25-15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)
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n/an/a 650n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5555
PNG
(4-(6-Cyclohexylmethoxypurin-2-ylamino)benzoic Acid...)
Show SMILES OC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H21N5O3/c25-18(26)13-6-8-14(9-7-13)22-19-23-16-15(20-11-21-16)17(24-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H,25,26)(H2,20,21,22,23,24)
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n/an/a 800n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5530
PNG
(2-Anilino-6-cyclohexylmethoxypurine | 6-(cyclohexy...)
Show SMILES C(Oc1nc(Nc2ccccc2)nc2nc[nH]c12)C1CCCCC1
Show InChI InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
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n/an/a 970n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5524
PNG
(6-(cyclohexylmethoxy)-N-(propan-2-yl)-9H-purin-2-a...)
Show SMILES CC(C)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C15H23N5O/c1-10(2)18-15-19-13-12(16-9-17-13)14(20-15)21-8-11-6-4-3-5-7-11/h9-11H,3-8H2,1-2H3,(H2,16,17,18,19,20)
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n/an/a 1.20E+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 ...


J Med Chem 47: 3710-22 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5559
PNG
((6-Cyclohexylmethoxy-9H-purin-2-yl)thiophen-2-ylme...)
Show SMILES C(Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1)c1cccs1
Show InChI InChI=1S/C17H21N5OS/c1-2-5-12(6-3-1)10-23-16-14-15(20-11-19-14)21-17(22-16)18-9-13-7-4-8-24-13/h4,7-8,11-12H,1-3,5-6,9-10H2,(H2,18,19,20,21,22)
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n/an/a 1.70E+3n/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)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5538
PNG
(6-(cyclohexylmethoxy)-N-[3-(methylsulfanyl)phenyl]...)
Show SMILES CSc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C19H23N5OS/c1-26-15-9-5-8-14(10-15)22-19-23-17-16(20-12-21-17)18(24-19)25-11-13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H2,20,21,22,23,24)
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n/an/a 1.70E+3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5537
PNG
(6-(cyclohexylmethoxy)-N-(3-methoxyphenyl)-9H-purin...)
Show SMILES COc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C19H23N5O2/c1-25-15-9-5-8-14(10-15)22-19-23-17-16(20-12-21-17)18(24-19)26-11-13-6-3-2-4-7-13/h5,8-10,12-13H,2-4,6-7,11H2,1H3,(H2,20,21,22,23,24)
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n/an/a 1.80E+3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5566
PNG
(2,6-Diamino-4-cyclohexylmethoxy-5-nitrosopyrimidin...)
Show SMILES Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
Show InChI InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
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n/an/a 2.20E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5566
PNG
(2,6-Diamino-4-cyclohexylmethoxy-5-nitrosopyrimidin...)
Show SMILES Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
Show InChI InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
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n/an/a 2.20E+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 ...


J Med Chem 43: 2797-804 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5531
PNG
(2-(3 -Chloroanilino)-6-cyclohexylmethoxypurine | N...)
Show SMILES Clc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
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n/an/a 2.30E+3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM12082
PNG
(((2-chloro-5-methyl-phenyl)-{6-[4-(3-(dimethylamin...)
Show SMILES CN(C)C[C@@H](O)COc1ccc(Nc2cc(ncn2)N(CC#N)c2cc(C)ccc2Cl)cc1
Show InChI InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
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n/an/a 2.60E+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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5523
PNG
(6-(cyclohexylmethoxy)-N-ethyl-9H-purin-2-amine | 6...)
Show SMILES CCNc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C14H21N5O/c1-2-15-14-18-12-11(16-9-17-12)13(19-14)20-8-10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,15,16,17,18,19)
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n/an/a 2.80E+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 ...


J Med Chem 47: 3710-22 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5525
PNG
(2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}etha...)
Show SMILES OCCNc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C14H21N5O2/c20-7-6-15-14-18-12-11(16-9-17-12)13(19-14)21-8-10-4-2-1-3-5-10/h9-10,20H,1-8H2,(H2,15,16,17,18,19)
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n/an/a 2.80E+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 ...


J Med Chem 47: 3710-22 (2004)

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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5562
PNG
(4-[N¢-(6-Cyclohexylmethoxy-9H-purin-2-yl)hydrazin...)
Show SMILES NS(=O)(=O)c1ccc(NNc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H23N7O3S/c19-29(26,27)14-8-6-13(7-9-14)24-25-18-22-16-15(20-11-21-16)17(23-18)28-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,26,27)(H2,20,21,22,23,25)
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n/an/a 4.30E+3n/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)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5572
PNG
(6-(cyclohex-3-en-1-ylmethoxy)-5-nitrosopyrimidine-...)
Show SMILES Nc1nc(N)c(N=O)c(OCC2CCC=CC2)n1
Show InChI InChI=1S/C11H15N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H4,12,13,14,15)
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n/an/a 5.00E+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: 217-22 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5522
PNG
(2-Methylamino-6-cyclohexylmethoxypurine | 6-(cyclo...)
Show SMILES CNc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C13H19N5O/c1-14-13-17-11-10(15-8-16-11)12(18-13)19-7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H2,14,15,16,17,18)
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n/an/a 5.00E+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 ...


J Med Chem 47: 3710-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5560
PNG
(5-({[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}met...)
Show SMILES NS(=O)(=O)c1ccc(CNc2nc(OCC3CCCCC3)c3[nH]cnc3n2)s1
Show InChI InChI=1S/C17H22N6O3S2/c18-28(24,25)13-7-6-12(27-13)8-19-17-22-15-14(20-10-21-15)16(23-17)26-9-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H2,18,24,25)(H2,19,20,21,22,23)
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n/an/a 5.00E+3n/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)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5533
PNG
(2-(3 -Bromoanilino)-6-cyclohexylmethoxypurine | N-...)
Show SMILES Brc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H20BrN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
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n/an/a 6.80E+3n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5534
PNG
(2-(3,5-Dichloroanilino)-6-cyclohexylmethyloxypurin...)
Show SMILES Clc1cc(Cl)cc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H19Cl2N5O/c19-12-6-13(20)8-14(7-12)23-18-24-16-15(21-10-22-16)17(25-18)26-9-11-4-2-1-3-5-11/h6-8,10-11H,1-5,9H2,(H2,21,22,23,24,25)
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n/an/a 1.20E+4n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5564
PNG
(6-(cyclohexylmethoxy)-9H-purine | NU2017 | O6-cycl...)
Show SMILES C(Oc1ncnc2nc[nH]c12)C1CCCCC1
Show InChI InChI=1S/C12H16N4O/c1-2-4-9(5-3-1)6-17-12-10-11(14-7-13-10)15-8-16-12/h7-9H,1-6H2,(H,13,14,15,16)
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n/an/a 1.30E+4n/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 ...


J Med Chem 43: 2797-804 (2000)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5570
PNG
(6-(3-methylbutoxy)-5-nitrosopyrimidine-2,4-diamine...)
Show SMILES CC(C)CCOc1nc(N)nc(N)c1N=O
Show InChI InChI=1S/C9H15N5O2/c1-5(2)3-4-16-8-6(14-15)7(10)12-9(11)13-8/h5H,3-4H2,1-2H3,(H4,10,11,12,13)
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n/an/a 1.30E+4n/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 ...


J Med Chem 43: 2797-804 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5468
PNG
(2-Amino-6-(2 -methyl)butyloxypurine | 6-(2-methylb...)
Show SMILES CCC(C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C10H15N5O/c1-3-6(2)4-16-9-7-8(13-5-12-7)14-10(11)15-9/h5-6H,3-4H2,1-2H3,(H3,11,12,13,14,15)
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n/an/a 1.50E+4n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5487
PNG
(6-(cyclohex-3-en-1-ylmethoxy)-9H-purin-2-amine | C...)
Show SMILES Nc1nc(OCC2CCC=CC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H15N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-2,7-8H,3-6H2,(H3,13,14,15,16,17)
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n/an/a 1.60E+4n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5478
PNG
(6-(3-methyl-2-methylidenebutoxy)-9H-purin-2-amine ...)
Show SMILES CC(C)C(=C)COc1nc(N)nc2nc[nH]c12
Show InChI InChI=1S/C11H15N5O/c1-6(2)7(3)4-17-10-8-9(14-5-13-8)15-11(12)16-10/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15,16)
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n/an/a 1.60E+4n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 1.70E+4n/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 ...


J Med Chem 47: 3710-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5485
PNG
(6-(cyclohexylmethoxy)-9H-purin-2-amine | CHEMBL269...)
Show SMILES Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
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n/an/a 1.70E+4n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM5502
PNG
(6-(2,2-dimethoxybutoxy)-9H-purin-2-amine | CHEMBL4...)
Show SMILES CCC(COc1nc(N)nc2nc[nH]c12)(OC)OC
Show InChI InChI=1S/C11H17N5O3/c1-4-11(17-2,18-3)5-19-9-7-8(14-6-13-7)15-10(12)16-9/h6H,4-5H2,1-3H3,(H3,12,13,14,15,16)
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n/an/a 2.00E+4n/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 ...


Citation and Details
More data for this
Ligand-Target Pair
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