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Compile Data Set for Download or QSAR

Found 1375 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 4 (CDK4)' AND taxid = 9986   
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))
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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PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair
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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PubMed
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...


Citation and Details
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...


Citation and Details
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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PubMed
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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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PubMed
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


Citation and Details
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...


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


(Homo sapiens (human))
BDBM12605
PNG
(2,4-Diamino-5-ketopyrimidine 23 | 5-[(2-methoxyphe...)
Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCNCC2)nc1N
Show InChI InChI=1S/C17H21N5O2/c1-24-14-5-3-2-4-12(14)15(23)13-10-20-17(22-16(13)18)21-11-6-8-19-9-7-11/h2-5,10-11,19H,6-9H2,1H3,(H3,18,20,21,22)
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481 -37.5n/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...


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


(Homo sapiens (human))
BDBM12603
PNG
(2,4-Diamino-5-ketopyrimidine 21 | 5-[(2-methylphen...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3ccccc3C)c(N)n2)cc1
Show InChI InChI=1S/C23H26N6O/c1-16-5-3-4-6-19(16)21(30)20-15-25-23(27-22(20)24)26-17-7-9-18(10-8-17)29-13-11-28(2)12-14-29/h3-10,15H,11-14H2,1-2H3,(H3,24,25,26,27)
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584 -37.0n/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...


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


(Homo sapiens (human))
BDBM12614
PNG
(2,4-Diamino-5-ketopyrimidine 32 | 4-[4-Amino-5-(2-...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2C)c(N)n1
Show InChI InChI=1S/C20H25N5O3/c1-3-28-20(27)25-10-8-14(9-11-25)23-19-22-12-16(18(21)24-19)17(26)15-7-5-4-6-13(15)2/h4-7,12,14H,3,8-11H2,1-2H3,(H3,21,22,23,24)
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665 -36.7n/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...


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


(Homo sapiens (human))
BDBM12613
PNG
(2,4-Diamino-5-ketopyrimidine 31 | 4-[4-Amino-5-(2-...)
Show SMILES CCOC(=O)N1CCC(CC1)Nc1ncc(C(=O)c2ccccc2F)c(N)n1
Show InChI InChI=1S/C19H22FN5O3/c1-2-28-19(27)25-9-7-12(8-10-25)23-18-22-11-14(17(21)24-18)16(26)13-5-3-4-6-15(13)20/h3-6,11-12H,2,7-10H2,1H3,(H3,21,22,23,24)
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PubMed
734 -36.4n/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...


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


(Homo sapiens (human))
BDBM12602
PNG
(2,4-Diamino-5-ketopyrimidine 20 | 2-N-[4-(4-methyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3ccccc3C(F)(F)F)c(N)n2)cc1
Show InChI InChI=1S/C23H23F3N6O/c1-31-10-12-32(13-11-31)16-8-6-15(7-9-16)29-22-28-14-18(21(27)30-22)20(33)17-4-2-3-5-19(17)23(24,25)26/h2-9,14H,10-13H2,1H3,(H3,27,28,29,30)
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821 -36.1n/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...


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


(Homo sapiens (human))
BDBM8045
PNG
((3-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-6-7-17-15(20-13)19-12-5-3-4-11(16)8-12/h3-8H,1-2H3,(H,17,19,20)
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900 -35.1n/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...


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


(Homo sapiens (human))
BDBM8069
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 40 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(N)nc2C)cc1
Show InChI InChI=1S/C16H18N6S/c1-10-14(23-15(17)19-10)13-8-9-18-16(21-13)20-11-4-6-12(7-5-11)22(2)3/h4-9H,1-3H3,(H2,17,19)(H,18,20,21)
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900 -35.1n/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...


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


(Homo sapiens (human))
BDBM8077
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8h ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C17H14FN5/c1-10-15(9-19)21-11(2)16(10)14-7-8-20-17(23-14)22-13-5-3-12(18)4-6-13/h3-8,21H,1-2H3,(H,20,22,23)
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900 -35.1n/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...


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


(Homo sapiens (human))
BDBM8071
PNG
(2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8b ...)
Show SMILES Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc(c2)N(=O)=O)n1
Show InChI InChI=1S/C17H14N6O2/c1-10-15(9-18)20-11(2)16(10)14-6-7-19-17(22-14)21-12-4-3-5-13(8-12)23(24)25/h3-8,20H,1-2H3,(H,19,21,22)
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960 -34.9n/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...


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


(Homo sapiens (human))
BDBM8066
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 37 | 4...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1
Show InChI InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
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PubMed
960 -34.9n/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...


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


(Homo sapiens (human))
BDBM12615
PNG
(1-[4-({4-amino-5-[(2-ethoxyphenyl)carbonyl]pyrimid...)
Show SMILES CCOc1ccccc1C(=O)c1cnc(NC2CCN(CC2)C(C)=O)nc1N
Show InChI InChI=1S/C20H25N5O3/c1-3-28-17-7-5-4-6-15(17)18(27)16-12-22-20(24-19(16)21)23-14-8-10-25(11-9-14)13(2)26/h4-7,12,14H,3,8-11H2,1-2H3,(H3,21,22,23,24)
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986 -35.7n/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...


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


(Homo sapiens (human))
BDBM12599
PNG
(2,4-Diamino-5-ketopyrimidine 17 | 5-[(3-methoxyphe...)
Show SMILES COc1cccc(c1)C(=O)c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1N
Show InChI InChI=1S/C23H26N6O2/c1-28-10-12-29(13-11-28)18-8-6-17(7-9-18)26-23-25-15-20(22(24)27-23)21(30)16-4-3-5-19(14-16)31-2/h3-9,14-15H,10-13H2,1-2H3,(H3,24,25,26,27)
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>1.00E+3>-35.6n/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...


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


(Homo sapiens (human))
BDBM12601
PNG
(2,4-Diamino-5-ketopyrimidine 19 | 2-N-[4-(4-methyl...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C(=O)c3cccc(c3)C(F)(F)F)c(N)n2)cc1
Show InChI InChI=1S/C23H23F3N6O/c1-31-9-11-32(12-10-31)18-7-5-17(6-8-18)29-22-28-14-19(21(27)30-22)20(33)15-3-2-4-16(13-15)23(24,25)26/h2-8,13-14H,9-12H2,1H3,(H3,27,28,29,30)
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>1.00E+3>-35.6n/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...


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


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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PubMed
1.00E+3 -34.8n/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...


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


(Homo sapiens (human))
BDBM12606
PNG
(2,4-Diamino-5-ketopyrimidine 24 | 5-[(2-methoxyphe...)
Show SMILES COc1ccccc1C(=O)c1cnc(NC2CCN(C)CC2)nc1N
Show InChI InChI=1S/C18H23N5O2/c1-23-9-7-12(8-10-23)21-18-20-11-14(17(19)22-18)16(24)13-5-3-4-6-15(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H3,19,20,21,22)
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>1.00E+3>-35.6n/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...


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


(Homo sapiens (human))
BDBM8044
PNG
((2-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccccc2F)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-6-4-3-5-11(12)16/h3-8H,1-2H3,(H,17,19,20)
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PubMed
1.20E+3 -34.4n/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...


Citation and Details
More data for this
Ligand-Target Pair
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