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Compile Data Set for Download or QSAR

Found 167 hits from Astex   
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
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 0.5n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 1.40n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM12588
PNG
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)
Show SMILES COc1cc(C)c(c(C)c1C)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H33ClN6O4S/c1-18-12-27(39-4)19(2)20(3)28(18)40(37,38)32-16-26(36)24(13-21-8-6-5-7-9-21)30-15-22-14-23(29)10-11-25(22)35-17-31-33-34-35/h5-12,14,17,24,26,30,32,36H,13,15-16H2,1-4H3/t24-,26+/m0/s1
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n/an/a 1.40n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27083
PNG
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)
Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)
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n/an/a 1.5n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27083
PNG
(1-(2,6-difluorophenyl)-3-{3-[5-(morpholin-4-ylmeth...)
Show SMILES Fc1cccc(F)c1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H21F2N7O2/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32)
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n/an/a 2.60n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27082
PNG
(1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...)
Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)
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n/an/a 2.80n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27079
PNG
(N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1
Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29)
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n/an/a 3.5n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Prothrombin


(Homo sapiens (Human))
BDBM12589
PNG
((2R,3S)-3-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C25H27ClN6O4S/c1-36-21-8-10-22(11-9-21)37(34,35)29-16-25(33)23(13-18-5-3-2-4-6-18)27-15-19-14-20(26)7-12-24(19)32-17-28-30-31-32/h2-12,14,17,23,25,27,29,33H,13,15-16H2,1H3/t23-,25+/m0/s1
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n/an/a 3.70n/an/an/an/a8.022



Astex



Assay Description
The cleavage of the substrate was followed by monitoring the change in fluorescence at 460 nm (excitation at 365 nm) for 25 min at room temperature o...


J Med Chem 49: 1346-55 (2006)


Article DOI: 10.1021/jm050850v
BindingDB Entry DOI: 10.7270/Q20863J2
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27084
PNG
(1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...)
Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 5.20n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27084
PNG
(1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3...)
Show SMILES O=C(NC1CCCCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H29N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h6-7,12-13,16H,1-5,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 5.70n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27078
PNG
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
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n/an/a 5.90n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16230
PNG
((4-chlorophenyl)[4-(9H-purin-6-yl)phenyl]methanami...)
Show SMILES NC(c1ccc(Cl)cc1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C18H14ClN5/c19-14-7-5-12(6-8-14)15(20)11-1-3-13(4-2-11)16-17-18(23-9-21-16)24-10-22-17/h1-10,15H,20H2,(H,21,22,23,24)
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n/an/a 9n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27086
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)
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n/an/a 10n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16231
PNG
(2-(4-chlorophenyl)-N-methyl-2-[4-(9H-purin-6-yl)ph...)
Show SMILES CNCC(c1ccc(Cl)cc1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C20H18ClN5/c1-22-10-17(14-6-8-16(21)9-7-14)13-2-4-15(5-3-13)18-19-20(25-11-23-18)26-12-24-19/h2-9,11-12,17,22H,10H2,1H3,(H,23,24,25,26)
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n/an/a 10n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27082
PNG
(1-(2-fluorophenyl)-3-{3-[5-(morpholin-4-ylmethyl)-...)
Show SMILES Fc1ccccc1NC(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)
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n/an/a 10n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27080
PNG
(4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-ben...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)
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Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27081
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1
Show InChI InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 12n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27085
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1
Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 13n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27079
PNG
(N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)c1ccccc1
Show InChI InChI=1S/C22H22N6O2/c29-22(16-4-2-1-3-5-16)26-19-13-23-27-20(19)21-24-17-7-6-15(12-18(17)25-21)14-28-8-10-30-11-9-28/h1-7,12-13H,8-11,14H2,(H,23,27)(H,24,25)(H,26,29)
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n/an/a 15n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM16231
PNG
(2-(4-chlorophenyl)-N-methyl-2-[4-(9H-purin-6-yl)ph...)
Show SMILES CNCC(c1ccc(Cl)cc1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C20H18ClN5/c1-22-10-17(14-6-8-16(21)9-7-14)13-2-4-15(5-3-13)18-19-20(25-11-23-18)26-12-24-19/h2-9,11-12,17,22H,10H2,1H3,(H,23,24,25,26)
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n/an/a 15n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 17n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16219
PNG
(4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]pi...)
Show SMILES Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
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n/an/a 18n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16232
PNG
(6-phenylpurine compound 20 | 6-{4-[4-(4-chlorophen...)
Show SMILES Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
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n/an/a 20n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27085
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1cccnc1
Show InChI InChI=1S/C21H22N8O2/c30-21(24-15-2-1-5-22-11-15)27-18-12-23-28-19(18)20-25-16-4-3-14(10-17(16)26-20)13-29-6-8-31-9-7-29/h1-5,10-12H,6-9,13H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 24n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27086
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(NC1CCOCC1)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C21H27N7O3/c29-21(23-15-3-7-30-8-4-15)26-18-12-22-27-19(18)20-24-16-2-1-14(11-17(16)25-20)13-28-5-9-31-10-6-28/h1-2,11-12,15H,3-10,13H2,(H,22,27)(H,24,25)(H2,23,26,29)
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n/an/a 26n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM15131
PNG
(5-indazolyl pyridine 3 | 5-{5-[(2S)-2-amino-3-(1H-...)
Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
Show InChI InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
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n/an/a 27n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Mol Biol 367: 882-94 (2007)


Article DOI: 10.1016/j.jmb.2007.01.004
BindingDB Entry DOI: 10.7270/Q29Z934H
More data for this
Ligand-Target Pair
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16218
PNG
(2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phenyl]et...)
Show SMILES NCC(c1ccc(Cl)cc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)
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n/an/a 31n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM16232
PNG
(6-phenylpurine compound 20 | 6-{4-[4-(4-chlorophen...)
Show SMILES Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
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n/an/a 33n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT


(Homo sapiens (human))
BDBM16220
PNG
((2R)-2-(4-chlorophenyl)-2-[4-(1H-pyrazol-4-yl)phen...)
Show SMILES NC[C@@H](c1ccc(Cl)cc1)c1ccc(cc1)-c1cn[nH]c1
Show InChI InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
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n/an/a 34n/an/an/an/a7.222



Astex



Assay Description
The purified PKB beta enzyme was assayed with a peptide substrate and test compound in the presence of 30 uM ATP/ [gamma-33P]ATP in 96-well plates. I...


J Med Chem 50: 2293-2296 (2007)


Article DOI: 10.1021/jm070091b
BindingDB Entry DOI: 10.7270/Q2QV3JST
More data for this
Ligand-Target Pair
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
BindingDB Entry DOI: 10.7270/Q24X563W
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
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
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
BindingDB Entry DOI: 10.7270/Q24X563W
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM27078
PNG
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ben...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10H,(H,18,22)(H,19,20)(H,21,23)
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n/an/a 52n/an/an/an/an/an/a



Astex



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


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27081
PNG
(3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-...)
Show SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1ccccc1
Show InChI InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)
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n/an/a 54n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM13344
PNG
(N-[4-Chloro-3-(3-pyridinyloxymethyl)phenyl]-3-fluo...)
Show SMILES Fc1cc(cc(c1)C(=O)Nc1ccc(Cl)c(COc2cccnc2)c1)N1CCOCC1
Show InChI InChI=1S/C23H21ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-14H,6-9,15H2,(H,27,29)
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n/an/a 65n/an/an/an/a7.422



Astex



Assay Description
IC50 is the inhibitor concentration, which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-33P] lab...


J Med Chem 48: 414-26 (2005)


Article DOI: 10.1021/jm049575n
BindingDB Entry DOI: 10.7270/Q26M352S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM27077
PNG
(N-[3-(1H-1,3-benzodiazol-2-yl)-1H-pyrazol-4-yl]ace...)
Show SMILES CC(=O)Nc1c[nH]nc1-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C12H11N5O/c1-7(18)14-10-6-13-17-11(10)12-15-8-4-2-3-5-9(8)16-12/h2-6H,1H3,(H,13,17)(H,14,18)(H,15,16)
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n/an/a 70n/an/an/an/a7.022



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
cAMP-Dependent Protein Kinase (PKA)


(Bos taurus (bovine))
BDBM15211
PNG
(CHEMBL104264 | H-89 | H89 | HT-89 (H-89) | N-(2-{[...)
Show SMILES Brc1ccc(\C=C\CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
Show InChI InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
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n/an/a 73n/an/an/an/a7.222



Astex



Assay Description
The recombinant alpha catalytic subunit of bovine PKA was assayed with a peptide substrate and test compound in the presence of 40 uM ATP/ [gamma-33P...


J Med Chem 50: 2289-92 (2007)


Article DOI: 10.1021/jm0700924
BindingDB Entry DOI: 10.7270/Q2M32T1C
More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM27080
PNG
(4-fluoro-N-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-ben...)
Show SMILES Fc1ccc(cc1)C(=O)Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)
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n/an/a 75n/an/an/an/a8.522



Astex



Assay Description
Assays for Aurora kinase was performed in a DELFIA format. Aurora enzyme was incubated with test compound and cross-tide substrate in the reaction bu...


J Med Chem 52: 379-88 (2009)


Article DOI: 10.1021/jm800984v
BindingDB Entry DOI: 10.7270/Q2P55KT7
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
BindingDB Entry DOI: 10.7270/Q24X563W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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