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Compile Data Set for Download or QSAR

Found 2598 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 4 (CDK4)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 4 (CDK4)


(Homo sapiens (human))
BDBM12623
PNG
(2,4-Diamino-5-ketopyrimidine 41 | 2-N-(1-methanesu...)
Show SMILES COc1cc(F)c(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H20F3N5O4S/c1-30-12-7-11(19)14(20)15(21)13(12)16(27)10-8-23-18(25-17(10)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
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1 -53.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12621
PNG
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)
Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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1 -53.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12619
PNG
(2,4-Diamino-5-ketopyrimidine 37 | 5-[(2-fluoro-6-m...)
Show SMILES COc1cccc(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H22FN5O4S/c1-28-14-5-3-4-13(19)15(14)16(25)12-10-21-18(23-17(12)20)22-11-6-8-24(9-7-11)29(2,26)27/h3-5,10-11H,6-9H2,1-2H3,(H3,20,21,22,23)
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3 -50.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12622
PNG
(2,4-Diamino-5-ketopyrimidine 40 | 5-[(4,5-difluoro...)
Show SMILES COc1cc(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-15-8-14(20)13(19)7-11(15)16(26)12-9-22-18(24-17(12)21)23-10-3-5-25(6-4-10)30(2,27)28/h7-10H,3-6H2,1-2H3,(H3,21,22,23,24)
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6 -48.8n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12617
PNG
(2,4-Diamino-5-ketopyrimidine 35 | 5-[(5-fluoro-2-m...)
Show SMILES COc1ccc(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)
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7 -48.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81430
PNG
(CDK Inhibitor, 3)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C15H16N6O2S2/c1-9-13(24-15(17-2)19-9)12-6-7-18-14(21-12)20-10-4-3-5-11(8-10)25(16,22)23/h3-8H,1-2H3,(H,17,19)(H2,16,22,23)(H,18,20,21)
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9.10n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12611
PNG
(2,4-Diamino-5-ketopyrimidine 29 | 2-N-(1-methanesu...)
Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H23N5O4S/c1-27-15-6-4-3-5-13(15)16(24)14-11-20-18(22-17(14)19)21-12-7-9-23(10-8-12)28(2,25)26/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22)
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14 -46.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12612
PNG
(2,4-Diamino-5-ketopyrimidine 30 | 2-N-[1-(ethanesu...)
Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1
Show InChI InChI=1S/C19H25N5O4S/c1-3-29(26,27)24-10-8-13(9-11-24)22-19-21-12-15(18(20)23-19)17(25)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,20,21,22,23)
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16 -46.3n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM17140
PNG
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)
Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13
Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)
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16 -45.2n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


J Biol Chem 277: 46609-15 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12620
PNG
(2,4-Diamino-5-ketopyrimidine 38 | 5-[(2,6-difluoro...)
Show SMILES CS(=O)(=O)N1CCC(CC1)Nc1ncc(C(=O)c2c(F)cccc2F)c(N)n1
Show InChI InChI=1S/C17H19F2N5O3S/c1-28(26,27)24-7-5-10(6-8-24)22-17-21-9-11(16(20)23-17)15(25)14-12(18)3-2-4-13(14)19/h2-4,9-10H,5-8H2,1H3,(H3,20,21,22,23)
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17 -46.1n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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19n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81431
PNG
(CDK Inhibitor, 4)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(=O)(=O)NC)n1
Show InChI InChI=1S/C16H18N6O2S2/c1-10-14(25-16(17-2)20-10)13-7-8-19-15(22-13)21-11-5-4-6-12(9-11)26(23,24)18-3/h4-9,18H,1-3H3,(H,17,20)(H,19,21,22)
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20n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12616
PNG
(2,4-Diamino-5-ketopyrimidine 34 | 5-[(4-fluoro-2-m...)
Show SMILES COc1cc(F)ccc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H22FN5O4S/c1-28-15-9-11(19)3-4-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)
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21 -45.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50319615
PNG
(1-(4-(4-(4-(4-Methyl-2-(methylamino)thiazol-5-yl)p...)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2ccc(cc2)N2CCN(CC2)C(C)=O)n1
Show InChI InChI=1S/C21H25N7OS/c1-14-19(30-21(22-3)24-14)18-8-9-23-20(26-18)25-16-4-6-17(7-5-16)28-12-10-27(11-13-28)15(2)29/h4-9H,10-13H2,1-3H3,(H,22,24)(H,23,25,26)
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22n/an/an/an/an/an/an/an/a



Cyclacel Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 4367-78 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12618
PNG
(2,4-Diamino-5-ketopyrimidine 36 | 5-[(5-chloro-2-m...)
Show SMILES COc1ccc(Cl)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H22ClN5O4S/c1-28-15-4-3-11(19)9-13(15)16(25)14-10-21-18(23-17(14)20)22-12-5-7-24(8-6-12)29(2,26)27/h3-4,9-10,12H,5-8H2,1-2H3,(H3,20,21,22,23)
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36 -44.2n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50319620
PNG
(CHEMBL1084715 | N-(4-(4-(2-(Ethylamino)-4-methylth...)
Show SMILES CCNc1nc(C)c(s1)-c1ccnc(Nc2ccc(CNC(C)=O)cc2)n1
Show InChI InChI=1S/C19H22N6OS/c1-4-20-19-23-12(2)17(27-19)16-9-10-21-18(25-16)24-15-7-5-14(6-8-15)11-22-13(3)26/h5-10H,4,11H2,1-3H3,(H,20,23)(H,22,26)(H,21,24,25)
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38n/an/an/an/an/an/an/an/a



Cyclacel Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 4367-78 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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41 -42.9n/an/an/an/an/a7.530



GlaxoSmithKline



Assay Description
CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye...


J Biol Chem 277: 46609-15 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50229973
PNG
((4-(2-Amino-4-methylthiazol-5-yl)pyrimidin-2-yl)-(...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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53n/an/an/an/an/an/an/an/a



Cyclacel Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 4367-78 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8061
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 32 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
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53 -42.2n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81440
PNG
(CDK Inhibitor, 13)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(C)c(c2)N(=O)=O)n1
Show InChI InChI=1S/C16H15N5O3S/c1-9-4-5-11(8-13(9)21(23)24)18-15-17-7-6-12(19-15)14-10(2)20(3)16(22)25-14/h4-8H,1-3H3,(H,17,18,19)
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60n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12609
PNG
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)
Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N
Show InChI InChI=1S/C19H23N5O3/c1-12(25)24-9-7-13(8-10-24)22-19-21-11-15(18(20)23-19)17(26)14-5-3-4-6-16(14)27-2/h3-6,11,13H,7-10H2,1-2H3,(H3,20,21,22,23)
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66 -42.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81441
PNG
(CDK Inhibitor, 14)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C19H22N6OS/c1-13-17(27-19(26)24(13)2)16-7-8-21-18(23-16)22-14-3-5-15(6-4-14)25-11-9-20-10-12-25/h3-8,20H,9-12H2,1-2H3,(H,21,22,23)
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68n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81433
PNG
(CDK Inhibitor, 6)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(C)(=O)=O)n1
Show InChI InChI=1S/C16H17N5O2S2/c1-10-14(24-16(17-2)19-10)13-7-8-18-15(21-13)20-11-5-4-6-12(9-11)25(3,22)23/h4-9H,1-3H3,(H,17,19)(H,18,20,21)
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94n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12610
PNG
(1-[4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimi...)
Show SMILES CCCC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1
Show InChI InChI=1S/C21H27N5O3/c1-3-6-18(27)26-11-9-14(10-12-26)24-21-23-13-16(20(22)25-21)19(28)15-7-4-5-8-17(15)29-2/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H3,22,23,24,25)
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98 -41.6n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50027825
PNG
(CHEMBL2312181)
Show SMILES CN1CCC(C1CO)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3
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<100n/an/an/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human CDK4 after 30 mins by scintillation counting analysis


J Med Chem 56: 660-70 (2013)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81439
PNG
(CDK Inhibitor, 12)
Show SMILES Cc1c(sc(=O)n1C)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C16H13N5OS/c1-10-14(23-16(22)21(10)2)13-6-7-18-15(20-13)19-12-5-3-4-11(8-12)9-17/h3-8H,1-2H3,(H,18,19,20)
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102n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12608
PNG
(2,4-Diamino-5-ketopyrimidine 26 | 4-[4-Amino-5-(2-...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1
Show InChI InChI=1S/C20H25N5O4/c1-3-29-20(27)25-10-8-13(9-11-25)23-19-22-12-15(18(21)24-19)17(26)14-6-4-5-7-16(14)28-2/h4-7,12-13H,3,8-11H2,1-2H3,(H3,21,22,23,24)
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110 -41.3n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8079
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8j ...)
Show SMILES Cc1[nH]c(c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1)N(=O)=O
Show InChI InChI=1S/C16H14FN5O2/c1-9-14(10(2)19-15(9)22(23)24)13-7-8-18-16(21-13)20-12-5-3-11(17)4-6-12/h3-8,19H,1-2H3,(H,18,20,21)
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120 -40.2n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81429
PNG
(CDK Inhibitor, 2)
Show SMILES CCNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(N)(=O)=O)n1
Show InChI InChI=1S/C16H18N6O2S2/c1-3-18-16-20-10(2)14(25-16)13-7-8-19-15(22-13)21-11-5-4-6-12(9-11)26(17,23)24/h4-9H,3H2,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)
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132n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81434
PNG
(CDK Inhibitor, 7)
Show SMILES CCNc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)S(C)(=O)=O)n1
Show InChI InChI=1S/C17H19N5O2S2/c1-4-18-17-20-11(2)15(25-17)14-8-9-19-16(22-14)21-12-6-5-7-13(10-12)26(3,23)24/h5-10H,4H2,1-3H3,(H,18,20)(H,19,21,22)
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139n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12604
PNG
(2,4-Diamino-5-ketopyrimidine 22 | 5-[(2-methoxyphe...)
Show SMILES COc1ccccc1C(=O)c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1N
Show InChI InChI=1S/C23H26N6O2/c1-28-11-13-29(14-12-28)17-9-7-16(8-10-17)26-23-25-15-19(22(24)27-23)21(30)18-5-3-4-6-20(18)31-2/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
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159 -40.4n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81432
PNG
(CDK Inhibitor, 5)
Show SMILES CNS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(N)nc2C)c1
Show InChI InChI=1S/C15H16N6O2S2/c1-9-13(24-14(16)19-9)12-6-7-18-15(21-12)20-10-4-3-5-11(8-10)25(22,23)17-2/h3-8,17H,1-2H3,(H2,16,19)(H,18,20,21)
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163n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8072
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8c ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(C)c(c2)N(=O)=O)n1
Show InChI InChI=1S/C18H16N6O2/c1-10-4-5-13(8-16(10)24(25)26)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21H,1-3H3,(H,20,22,23)
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180 -39.1n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8074
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8e ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C17H15N5O/c1-10-15(9-18)20-11(2)16(10)14-6-7-19-17(22-14)21-12-4-3-5-13(23)8-12/h3-8,20,23H,1-2H3,(H,19,21,22)
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180 -39.1n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50319617
PNG
(CHEMBL1084630 | N-Ethyl-4-methyl-5-(2-(4-morpholin...)
Show SMILES CCNc1nc(C)c(s1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C20H24N6OS/c1-3-21-20-23-14(2)18(28-20)17-8-9-22-19(25-17)24-15-4-6-16(7-5-15)26-10-12-27-13-11-26/h4-9H,3,10-13H2,1-2H3,(H,21,23)(H,22,24,25)
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196n/an/an/an/an/an/an/an/a



Cyclacel Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDK4


J Med Chem 53: 4367-78 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8050
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 21 | 3...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
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210 -38.8n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8075
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8f ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(C)c(O)c2)n1
Show InChI InChI=1S/C18H17N5O/c1-10-4-5-13(8-16(10)24)22-18-20-7-6-14(23-18)17-11(2)15(9-19)21-12(17)3/h4-8,21,24H,1-3H3,(H,20,22,23)
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220 -38.6n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8073
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8d ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1
Show InChI InChI=1S/C17H15N5O/c1-10-15(9-18)20-11(2)16(10)14-7-8-19-17(22-14)21-12-3-5-13(23)6-4-12/h3-8,20,23H,1-2H3,(H,19,21,22)
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260 -38.2n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12624
PNG
(2,4-Diamino-5-ketopyrimidine 42 | 2-N-(1-methanesu...)
Show SMILES COc1c(F)c(F)c(F)cc1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H20F3N5O4S/c1-30-16-10(7-12(19)13(20)14(16)21)15(27)11-8-23-18(25-17(11)22)24-9-3-5-26(6-4-9)31(2,28)29/h7-9H,3-6H2,1-2H3,(H3,22,23,24,25)
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267 -39.0n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8067
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 38 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1N(=O)=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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270 -38.1n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8076
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8g ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)c(C)c2)n1
Show InChI InChI=1S/C18H16FN5/c1-10-8-13(4-5-14(10)19)23-18-21-7-6-15(24-18)17-11(2)16(9-20)22-12(17)3/h4-8,22H,1-3H3,(H,21,23,24)
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300 -37.9n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8054
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 25 | 4...)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2ccc(O)cc2)n1
Show InChI InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
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320 -37.7n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8055
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 26 | 4...)
Show SMILES Cc1nc(N)sc1-c1ccnc(Nc2ccc(O)cc2)n1
Show InChI InChI=1S/C14H13N5OS/c1-8-12(21-13(15)17-8)11-6-7-16-14(19-11)18-9-2-4-10(20)5-3-9/h2-7,20H,1H3,(H2,15,17)(H,16,18,19)
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320 -37.7n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8053
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 24 | 4...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(O)cc2)n1
Show InChI InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-7-8-16-15(19-13)18-11-3-5-12(20)6-4-11/h3-8,20H,1-2H3,(H,16,18,19)
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320 -37.7n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8051
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 22 | 3...)
Show SMILES CNc1nc(C)c(s1)-c1ccnc(Nc2cccc(O)c2)n1
Show InChI InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-6-7-17-14(20-12)19-10-4-3-5-11(21)8-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
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370 -37.3n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM81435
PNG
(CDK Inhibitor, 8)
Show SMILES CCNS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(N)nc2C)c1
Show InChI InChI=1S/C16H18N6O2S2/c1-3-19-26(23,24)12-6-4-5-11(9-12)21-16-18-8-7-13(22-16)14-10(2)20-15(17)25-14/h4-9,19H,3H2,1-2H3,(H2,17,20)(H,18,21,22)
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391n/an/an/an/an/an/an/an/a



Cyclacel Limited



Assay Description
Kinase assay using cyclin-dependant kinases (CDK).


Chem Biol 17: 1111-21 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12607
PNG
(2,4-Diamino-5-ketopyrimidine 25 | 4-({4-amino-5-[(...)
Show SMILES CCNC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2OC)c(N)n1
Show InChI InChI=1S/C20H26N6O3/c1-3-22-20(28)26-10-8-13(9-11-26)24-19-23-12-15(18(21)25-19)17(27)14-6-4-5-7-16(14)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,22,28)(H3,21,23,24,25)
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409 -37.9n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8078
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8i ...)
Show SMILES Cc1[nH]c(C(N)=O)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H16FN5O/c1-9-14(10(2)21-15(9)16(19)24)13-7-8-20-17(23-13)22-12-5-3-11(18)4-6-12/h3-8,21H,1-2H3,(H2,19,24)(H,20,22,23)
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420 -37.0n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


Bioorg Med Chem Lett 14: 4237-40 (2004)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM12600
PNG
(2,4-Diamino-5-ketopyrimidine 18 | 5-[(3-fluorophen...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3cccc(F)c3)c(N)n2)cc1
Show InChI InChI=1S/C22H23FN6O/c1-28-9-11-29(12-10-28)18-7-5-17(6-8-18)26-22-25-14-19(21(24)27-22)20(30)15-3-2-4-16(23)13-15/h2-8,13-14H,9-12H2,1H3,(H3,24,25,26,27)
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450 -37.7n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



Assay Description
Enzymes were assayed with retinoblastoma substrate in 384-well plates containing diluted test compounds. Final ATP concentration was 3x the respectiv...


J Med Chem 49: 6549-60 (2006)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (human))
BDBM8065
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36 | 3...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)C#N)n1
Show InChI InChI=1S/C16H13N5S/c1-10-15(22-11(2)19-10)14-6-7-18-16(21-14)20-13-5-3-4-12(8-13)9-17/h3-8H,1-2H3,(H,18,20,21)
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480 -36.7n/an/an/an/an/a7.430



Cyclacel Limited



Assay Description
In vitro kinase assay using purified enzyme, was incubated at 30 °C with substrate, and test compounds in the presence of 100 uM ATP/ [gamma-32P...


J Med Chem 47: 1662-75 (2004)

More data for this
Ligand-Target Pair
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