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11 molecules are shown

Wt: 339.3
BDBM5541
Wt: 353.4
BDBM5542
Wt: 366.4
BDBM5551
Wt: 380.4
BDBM5552
Wt: 394.4
BDBM5553
Wt: 365.4
BDBM5554
Wt: 367.4
BDBM5555
Wt: 380.4
BDBM5557
Wt: 362.4
BDBM5558
Wt: 323.3
BDBM5530
Wt: 353.4
BDBM5536

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 5541,5542,5551,5552,5553,5554,5555,5557,5558,5530,5536   
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 1 (CDK1)


(Marthasterias glacialis (starfish))
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 1.60E+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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(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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PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human Thr160-phospho CDK2/CyclinA


J Med Chem 52: 2854-62 (2009)


Article DOI: 10.1021/jm9000133
BindingDB Entry DOI: 10.7270/Q2XW4JP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 94n/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 1 (CDK1)


(Marthasterias glacialis (starfish))
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 790n/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))
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)


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


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


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 67n/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 1 (CDK1)


(Marthasterias glacialis (starfish))
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 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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 600n/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))
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)


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


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 500n/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 1 (CDK1)


(Marthasterias glacialis (starfish))
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 1.00E+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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Marthasterias glacialis (starfish))
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 140n/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 1 (CDK1)


(Marthasterias glacialis (starfish))
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)


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))
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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(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 1.00E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human Thr160-phospho CDK2/CyclinA


J Med Chem 52: 2854-62 (2009)


Article DOI: 10.1021/jm9000133
BindingDB Entry DOI: 10.7270/Q2XW4JP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)


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