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Compile Data Set for Download or QSAR

Found 90 hits of ec50 data for polymerid = 1022   
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
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(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)


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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
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 5.30E+3n/an/an/an/a7.530



University of Newcastle



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


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/G2/mitotic-specific cyclin-B


(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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
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 5.70E+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
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(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 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
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 7.00E+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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
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 8.90E+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-A2 [171-432]/Cyclin-dependent kinase 2


(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/G2/mitotic-specific cyclin-B


(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-A2 [171-432]/Cyclin-dependent kinase 2


(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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PubMed
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)


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 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5535
PNG
(6-(cyclohexylmethoxy)-N-(3-ethylphenyl)-9H-purin-2...)
Show SMILES CCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C20H25N5O/c1-2-14-9-6-10-16(11-14)23-20-24-18-17(21-13-22-18)19(25-20)26-12-15-7-4-3-5-8-15/h6,9-11,13,15H,2-5,7-8,12H2,1H3,(H2,21,22,23,24,25)
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5527
PNG
((2S)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC[C@@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C16H25N5O2/c1-2-12(8-22)19-16-20-14-13(17-10-18-14)15(21-16)23-9-11-6-4-3-5-7-11/h10-12,22H,2-9H2,1H3,(H2,17,18,19,20,21)/t12-/m0/s1
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5528
PNG
((2R)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC(C)[C@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C17H27N5O2/c1-11(2)13(8-23)20-17-21-15-14(18-10-19-15)16(22-17)24-9-12-6-4-3-5-7-12/h10-13,23H,3-9H2,1-2H3,(H2,18,19,20,21,22)/t13-/m0/s1
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5529
PNG
((2S)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC(C)[C@@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C17H27N5O2/c1-11(2)13(8-23)20-17-21-15-14(18-10-19-15)16(22-17)24-9-12-6-4-3-5-7-12/h10-13,23H,3-9H2,1-2H3,(H2,18,19,20,21,22)/t13-/m1/s1
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5532
PNG
(6-(cyclohexylmethoxy)-N-(3-fluorophenyl)-9H-purin-...)
Show SMILES Fc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H20FN5O/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/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5535
PNG
(6-(cyclohexylmethoxy)-N-(3-ethylphenyl)-9H-purin-2...)
Show SMILES CCc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C20H25N5O/c1-2-14-9-6-10-16(11-14)23-20-24-18-17(21-13-22-18)19(25-20)26-12-15-7-4-3-5-8-15/h6,9-11,13,15H,2-5,7-8,12H2,1H3,(H2,21,22,23,24,25)
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5539
PNG
(6-(cyclohexylmethoxy)-N-(4-fluorophenyl)-9H-purin-...)
Show SMILES Fc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H20FN5O/c19-13-6-8-14(9-7-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,21,22,23,24)
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5540
PNG
(6-Cyclohexylmethoxy-2-(3 -chloro-4 -fluoroanilino)...)
Show SMILES Fc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1Cl
Show InChI InChI=1S/C18H19ClFN5O/c19-13-8-12(6-7-14(13)20)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/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5543
PNG
(6-(cyclohexylmethoxy)-N-[4-(methylsulfanyl)phenyl]...)
Show SMILES CSc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H23N5OS/c1-26-15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)25-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5539
PNG
(6-(cyclohexylmethoxy)-N-(4-fluorophenyl)-9H-purin-...)
Show SMILES Fc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C18H20FN5O/c19-13-6-8-14(9-7-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,21,22,23,24)
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5540
PNG
(6-Cyclohexylmethoxy-2-(3 -chloro-4 -fluoroanilino)...)
Show SMILES Fc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1Cl
Show InChI InChI=1S/C18H19ClFN5O/c19-13-8-12(6-7-14(13)20)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/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5543
PNG
(6-(cyclohexylmethoxy)-N-[4-(methylsulfanyl)phenyl]...)
Show SMILES CSc1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H23N5OS/c1-26-15-9-7-14(8-10-15)22-19-23-17-16(20-12-21-17)18(24-19)25-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,20,21,22,23,24)
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5556
PNG
(Methyl 4-N-(6 -Cyclohexylmethyloxypurin-2 -yl)amin...)
Show SMILES COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H23N5O3/c1-27-19(26)14-7-9-15(10-8-14)23-20-24-17-16(21-12-22-17)18(25-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,21,22,23,24,25)
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5561
PNG
(6-(cyclohexylmethoxy)-2-(4-methoxyphenoxy)-9H-puri...)
Show SMILES COc1ccc(Oc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H22N4O3/c1-24-14-7-9-15(10-8-14)26-19-22-17-16(20-12-21-17)18(23-19)25-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,20,21,22,23)
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5556
PNG
(Methyl 4-N-(6 -Cyclohexylmethyloxypurin-2 -yl)amin...)
Show SMILES COC(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C20H23N5O3/c1-27-19(26)14-7-9-15(10-8-14)23-20-24-17-16(21-12-22-17)18(25-20)28-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H2,21,22,23,24,25)
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5561
PNG
(6-(cyclohexylmethoxy)-2-(4-methoxyphenoxy)-9H-puri...)
Show SMILES COc1ccc(Oc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1
Show InChI InChI=1S/C19H22N4O3/c1-24-14-7-9-15(10-8-14)26-19-22-17-16(20-12-21-17)18(23-19)25-11-13-5-3-2-4-6-13/h7-10,12-13H,2-6,11H2,1H3,(H,20,21,22,23)
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5532
PNG
(6-(cyclohexylmethoxy)-N-(3-fluorophenyl)-9H-purin-...)
Show SMILES Fc1cccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)c1
Show InChI InChI=1S/C18H20FN5O/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/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5529
PNG
((2S)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC(C)[C@@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C17H27N5O2/c1-11(2)13(8-23)20-17-21-15-14(18-10-19-15)16(22-17)24-9-12-6-4-3-5-7-12/h10-13,23H,3-9H2,1-2H3,(H2,18,19,20,21,22)/t13-/m1/s1
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5528
PNG
((2R)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC(C)[C@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C17H27N5O2/c1-11(2)13(8-23)20-17-21-15-14(18-10-19-15)16(22-17)24-9-12-6-4-3-5-7-12/h10-13,23H,3-9H2,1-2H3,(H2,18,19,20,21,22)/t13-/m0/s1
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n/an/an/an/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/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5527
PNG
((2S)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC[C@@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C16H25N5O2/c1-2-12(8-22)19-16-20-14-13(17-10-18-14)15(21-16)23-9-11-6-4-3-5-7-11/h10-12,22H,2-9H2,1H3,(H2,17,18,19,20,21)/t12-/m0/s1
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n/an/an/an/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-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5526
PNG
((2R)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC[C@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C16H25N5O2/c1-2-12(8-22)19-16-20-14-13(17-10-18-14)15(21-16)23-9-11-6-4-3-5-7-11/h10-12,22H,2-9H2,1H3,(H2,17,18,19,20,21)/t12-/m1/s1
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5521
PNG
(6-(cyclohexylmethoxy)-2-fluoro-9H-purine | O6-Cycl...)
Show SMILES Fc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H15FN4O/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,(H,14,15,16,17)
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5520
PNG
(6-(cyclohexylmethoxy)-N,N-dimethyl-9H-purin-2-amin...)
Show SMILES CN(C)c1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C14H21N5O/c1-19(2)14-17-12-11(15-9-16-12)13(18-14)20-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,16,17,18)
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-A2 [171-432]/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5519
PNG
(2-Chloro-6-cyclohexylmethoxypurine | 2-chloro-6-(c...)
Show SMILES Clc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H15ClN4O/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,(H,14,15,16,17)
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5526
PNG
((2R)-2-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino...)
Show SMILES CC[C@H](CO)Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1 |r|
Show InChI InChI=1S/C16H25N5O2/c1-2-12(8-22)19-16-20-14-13(17-10-18-14)15(21-16)23-9-11-6-4-3-5-7-11/h10-12,22H,2-9H2,1H3,(H2,17,18,19,20,21)/t12-/m1/s1
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5521
PNG
(6-(cyclohexylmethoxy)-2-fluoro-9H-purine | O6-Cycl...)
Show SMILES Fc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H15FN4O/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,(H,14,15,16,17)
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n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5520
PNG
(6-(cyclohexylmethoxy)-N,N-dimethyl-9H-purin-2-amin...)
Show SMILES CN(C)c1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C14H21N5O/c1-19(2)14-17-12-11(15-9-16-12)13(18-14)20-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H,15,16,17,18)
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/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)


Article DOI: 10.1021/jm0311442
BindingDB Entry DOI: 10.7270/Q24J0C9Z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1/G2/mitotic-specific cyclin-B


(Marthasterias glacialis (starfish))
BDBM5519
PNG
(2-Chloro-6-cyclohexylmethoxypurine | 2-chloro-6-(c...)
Show SMILES Clc1nc(OCC2CCCCC2)c2[nH]cnc2n1
Show InChI InChI=1S/C12H15ClN4O/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,(H,14,15,16,17)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/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)


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