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PubMed code 18656911

Compile data set for download or QSAR
Found 39 hits of Enzyme Inhibition Constant Data   
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-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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PubMed
n/an/a 3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24644
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-fluorophenyl)-1H-...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2c(F)cccc2F)cc1
Show InChI InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 10n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24646
PNG
(3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 12n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 18n/an/an/an/an/an/a



Astex



Assay Description
CDK5/p35 activity was determined in DELFIA format using a biotinylated Histone H1 peptide. The phosphorylated peptide was quantified using rabbit pho...


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24647
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-hydroxycyclohexyl...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(3.17,8.82,;2.37,7.51,;3.11,6.16,;2.31,4.84,;.77,4.87,;.03,6.22,;.83,7.54,;0,3.54,;-1.54,3.54,;-2.01,5,;-2.63,2.45,;-2.34,.94,;-3.7,.2,;-4.81,1.26,;-4.15,2.65,;-4.89,4,;-6.43,4.04,;-7.23,2.73,;-7.16,5.4,;-6.5,6.78,;-4.96,6.9,;-7.37,8.06,;-8.9,7.94,;-9.57,6.55,;-8.7,5.28,;-9.47,3.94,)|
Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-
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n/an/a 19n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24645
PNG
(3-N-(cyclopropylmethyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NCC1CC1
Show InChI InChI=1S/C15H14F2N4O2/c16-9-2-1-3-10(17)12(9)14(22)20-11-7-19-21-13(11)15(23)18-6-8-4-5-8/h1-3,7-8H,4-6H2,(H,18,23)(H,19,21)(H,20,22)
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n/an/a 25n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24633
PNG
(5-[(4-aminocyclohexyl)amino]-7-(propan-2-ylamino)p...)
Show SMILES CC(C)Nc1cc(N[C@H]2CC[C@H](N)CC2)nc2c(cnn12)C#N |r,wU:8.7,wD:11.11,(3.63,.72,;2.39,1.63,;2.55,3.16,;.98,1,;-.26,1.91,;-.1,3.44,;-1.35,4.34,;-1.19,5.87,;.15,6.64,;.25,8.18,;1.63,8.86,;2.91,8.01,;4.29,8.69,;2.81,6.47,;1.43,5.79,;-2.76,3.72,;-2.92,2.18,;-4.16,1.28,;-3.69,-.18,;-2.15,-.18,;-1.67,1.28,;-5.63,1.76,;-7.11,2.15,)|
Show InChI InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)/t12-,13-
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n/an/a 30n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24652
PNG
(4-N-(2-fluoro-6-methoxybenzene)-3-N-(piperidin-4-y...)
Show SMILES COc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C17H20FN5O3/c1-26-13-4-2-3-11(18)14(13)16(24)22-12-9-20-23-15(12)17(25)21-10-5-7-19-8-6-10/h2-4,9-10,19H,5-8H2,1H3,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 35n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24648
PNG
(3-N-(4-aminocyclohexyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(3.17,8.82,;2.37,7.51,;3.11,6.16,;2.31,4.84,;.77,4.87,;.03,6.22,;.83,7.54,;0,3.54,;-1.54,3.54,;-2.01,5,;-2.63,2.45,;-2.34,.94,;-3.7,.2,;-4.81,1.26,;-4.15,2.65,;-4.89,4,;-6.43,4.04,;-7.23,2.73,;-7.16,5.4,;-6.5,6.78,;-4.96,6.9,;-7.37,8.06,;-8.9,7.94,;-9.57,6.55,;-8.7,5.28,;-9.47,3.94,)|
Show InChI InChI=1S/C17H19F2N5O2/c18-11-2-1-3-12(19)14(11)16(25)23-13-8-21-24-15(13)17(26)22-10-6-4-9(20)5-7-10/h1-3,8-10H,4-7,20H2,(H,21,24)(H,22,26)(H,23,25)/t9-,10-
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n/an/a 38n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24650
PNG
(4-N-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)N[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24650
PNG
(4-N-(2,6-difluorobenzene)-3-N-[(3S)-piperidin-3-yl...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)N[C@H]1CCCNC1 |r|
Show InChI InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
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n/an/a 44n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24647
PNG
(4-N-(2,6-difluorobenzene)-3-N-(4-hydroxycyclohexyl...)
Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(3.17,8.82,;2.37,7.51,;3.11,6.16,;2.31,4.84,;.77,4.87,;.03,6.22,;.83,7.54,;0,3.54,;-1.54,3.54,;-2.01,5,;-2.63,2.45,;-2.34,.94,;-3.7,.2,;-4.81,1.26,;-4.15,2.65,;-4.89,4,;-6.43,4.04,;-7.23,2.73,;-7.16,5.4,;-6.5,6.78,;-4.96,6.9,;-7.37,8.06,;-8.9,7.94,;-9.57,6.55,;-8.7,5.28,;-9.47,3.94,)|
Show InChI InChI=1S/C17H18F2N4O3/c18-11-2-1-3-12(19)14(11)16(25)22-13-8-20-23-15(13)17(26)21-9-4-6-10(24)7-5-9/h1-3,8-10,24H,4-7H2,(H,20,23)(H,21,26)(H,22,25)/t9-,10-
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n/an/a 45n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 47n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24646
PNG
(3-N-cyclohexyl-4-N-(2,6-difluorobenzene)-1H-pyrazo...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H18F2N4O2/c18-11-7-4-8-12(19)14(11)16(24)22-13-9-20-23-15(13)17(25)21-10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 55n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24642
PNG
(4-N-cyclohexane-3-N-(4-fluorophenyl)-1H-pyrazole-3...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)C2CCCCC2)cc1
Show InChI InChI=1S/C17H19FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,19,22)(H,20,24)(H,21,23)
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n/an/a 90n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24653
PNG
(4-N-(2-chloro-6-fluorobenzene)-3-N-(piperidin-4-yl...)
Show SMILES Fc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17ClFN5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 110n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24643
PNG
(4-N-benzene-3-N-(4-fluorophenyl)-1H-pyrazole-3,4-d...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
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n/an/a 140n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24649
PNG
(4-N-(2,6-difluorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 140n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 190n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 370n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24648
PNG
(3-N-(4-aminocyclohexyl)-4-N-(2,6-difluorobenzene)-...)
Show SMILES N[C@H]1CC[C@@H](CC1)NC(=O)c1[nH]ncc1NC(=O)c1c(F)cccc1F |r,wU:1.0,wD:4.7,(3.17,8.82,;2.37,7.51,;3.11,6.16,;2.31,4.84,;.77,4.87,;.03,6.22,;.83,7.54,;0,3.54,;-1.54,3.54,;-2.01,5,;-2.63,2.45,;-2.34,.94,;-3.7,.2,;-4.81,1.26,;-4.15,2.65,;-4.89,4,;-6.43,4.04,;-7.23,2.73,;-7.16,5.4,;-6.5,6.78,;-4.96,6.9,;-7.37,8.06,;-8.9,7.94,;-9.57,6.55,;-8.7,5.28,;-9.47,3.94,)|
Show InChI InChI=1S/C17H19F2N5O2/c18-11-2-1-3-12(19)14(11)16(25)23-13-8-21-24-15(13)17(26)22-10-6-4-9(20)5-7-10/h1-3,8-10H,4-7,20H2,(H,21,24)(H,22,26)(H,23,25)/t9-,10-
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n/an/a 440n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24635
PNG
(N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide | ...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1
Show InChI InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
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n/an/a 660n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24640
PNG
(N-(4-fluorophenyl)-4-(2-hydroxyacetamido)-1H-pyraz...)
Show SMILES OCC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C12H11FN4O3/c13-7-1-3-8(4-2-7)15-12(20)11-9(5-14-17-11)16-10(19)6-18/h1-5,18H,6H2,(H,14,17)(H,15,20)(H,16,19)
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n/an/a 730n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24651
PNG
(3-N-(piperidin-4-yl)-4-N-(2,4,6-trifluorobenzene)-...)
Show SMILES Fc1cc(F)c(C(=O)Nc2cn[nH]c2C(=O)NC2CCNCC2)c(F)c1
Show InChI InChI=1S/C16H16F3N5O2/c17-8-5-10(18)13(11(19)6-8)15(25)23-12-7-21-24-14(12)16(26)22-9-1-3-20-4-2-9/h5-7,9,20H,1-4H2,(H,21,24)(H,22,26)(H,23,25)
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n/an/a 750n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24639
PNG
(4-acetamido-N-(4-fluorophenyl)-1H-pyrazole-3-carbo...)
Show SMILES CC(=O)Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
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n/an/a 850n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM24649
PNG
(4-N-(2,6-difluorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Fc1cccc(F)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 980n/an/an/an/an/an/a



Astex



Assay Description
CDK1/cyclin B activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24632
PNG
(5-chloro-7-(propan-2-ylamino)pyrazolo[1,5-a]pyrimi...)
Show SMILES CC(C)Nc1cc(Cl)nc2c(cnn12)C#N
Show InChI InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
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n/an/a 1.50E+3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24641
PNG
(N-(4-fluorophenyl)-4-(2-phenylacetamido)-1H-pyrazo...)
Show SMILES Fc1ccc(NC(=O)c2[nH]ncc2NC(=O)Cc2ccccc2)cc1
Show InChI InChI=1S/C18H15FN4O2/c19-13-6-8-14(9-7-13)21-18(25)17-15(11-20-23-17)22-16(24)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a 1.60E+3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24631
PNG
(4-[(6-chloropyrazin-2-yl)amino]benzene-1-sulfonami...)
Show SMILES NS(=O)(=O)c1ccc(Nc2cncc(Cl)n2)cc1
Show InChI InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
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n/an/a 1.90E+3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24634
PNG
(N-phenyl-1H-indazole-3-carboxamide | indazole amid...)
Show SMILES O=C(Nc1ccccc1)c1n[nH]c2ccccc12
Show InChI InChI=1S/C14H11N3O/c18-14(15-10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)16-17-13/h1-9H,(H,15,18)(H,16,17)
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n/an/a 3.00E+3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24630
PNG
(6-chloro-N-phenylpyrazin-2-amine | 6-chloro-N-phen...)
Show SMILES Clc1cncc(Nc2ccccc2)n1
Show InChI InChI=1S/C10H8ClN3/c11-9-6-12-7-10(14-9)13-8-4-2-1-3-5-8/h1-7H,(H,13,14)
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n/an/a 7.00E+3n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase A


(Homo sapiens (Human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Astex



Assay Description
Aurora A kinase activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into Kemptide....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24637
PNG
(2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole | JMC52379...)
Show SMILES c1cc(n[nH]1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
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n/an/a 2.50E+4n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24638
PNG
(4-amino-N-(4-fluorophenyl)-1H-pyrazole-3-carboxami...)
Show SMILES Nc1cn[nH]c1C(=O)Nc1ccc(F)cc1
Show InChI InChI=1S/C10H9FN4O/c11-6-1-3-7(4-2-6)14-10(16)9-8(12)5-13-15-9/h1-5H,12H2,(H,13,15)(H,14,16)
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n/an/a 8.50E+4n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24636
PNG
(N-phenyl-1H-pyrazole-3-carboxamide | pyrazole amid...)
Show SMILES O=C(Nc1ccccc1)c1ccn[nH]1
Show InChI InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
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n/an/a 9.70E+4n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24628
PNG
(5-hydroxynaphthalene-1-sulfonamide | 5-hydroxynaph...)
Show SMILES NS(=O)(=O)c1cccc2c(O)cccc12
Show InChI InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
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n/an/a 1.20E+5n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24627
PNG
(1H-indazole | Indazole, 5 | Indazole, 6)
Show SMILES c1n[nH]c2ccccc12
Show InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
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n/an/a 1.85E+5n/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24629
PNG
(pyrazolo[1,5-a]pyrimidine-3-carbonitrile | pyrazol...)
Show SMILES N#Cc1cnn2cccnc12
Show InChI InChI=1S/C7H4N4/c8-4-6-5-10-11-3-1-2-9-7(6)11/h1-3,5H
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n/an/an/an/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM24626
PNG
(6-chloropyrazin-2-amine | 6-chloropyrazin-2-amine,...)
Show SMILES Nc1cncc(Cl)n1
Show InChI InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
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MMDB
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PubMed
n/an/an/an/an/an/an/a7.222



Astex



Assay Description
CDK2/cyclin A activity was determined using a radiometric assay to measure the incorporation of gamma-phosphate from [gamma-33P]-ATP into histone H1....


J Med Chem 51: 4986-99 (2008)


Article DOI: 10.1021/jm800382h
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%