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11 molecules are shown

Wt: 369.4
BDBM5538
Wt: 339.3
BDBM5541
Wt: 353.4
BDBM5542
Wt: 385.4
BDBM5548
Wt: 362.4
BDBM5558
Wt: 323.3
BDBM5530
Wt: 357.8
BDBM5531
Wt: 402.2
BDBM5533
Wt: 392.2
BDBM5534
Wt: 353.4
BDBM5536
Wt: 353.4
BDBM5537

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 24 hits for monomerid = 5538,5541,5542,5548,5558,5530,5531,5533,5534,5536,5537   
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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PubMed
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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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))
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 5.30E+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)


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))
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 1.30E+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)


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))
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)
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)


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))
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)


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))
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)


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))
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))
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 2.20E+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))
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 2.40E+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))
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))
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)


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))
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)


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))
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 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
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)


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))
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))
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 1 (CDK1)


(Marthasterias glacialis (starfish))
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 2.20E+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