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Compile Data Set for Download or QSAR

Found 111 hits of Enz. Inhib. data with enzyme = 'Cyclin-Dependent Kinase 1 (CDK1)' and Substrate = 'GST-Rb fusion protein'   
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
Cyclin-Dependent Kinase 1 (CDK1)


(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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1n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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5n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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14n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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14n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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17n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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28n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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38n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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43n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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133n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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181n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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193n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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246n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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278n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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1.11E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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1.26E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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1.53E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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1.64E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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1.67E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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2.50E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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5.84E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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6.62E+3n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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>1.00E+4n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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+4n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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>1.00E+4n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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+4n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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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>1.00E+4n/an/an/an/an/an/an/an/a



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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6347
PNG
(2-Aminoquinazoline 26 | 8-cyclopentyl-2-{[4-(piper...)
Show SMILES Oc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C23H27N5O/c29-20-10-5-17-15-25-23(27-22(17)21(20)16-3-1-2-4-16)26-18-6-8-19(9-7-18)28-13-11-24-12-14-28/h5-10,15-16,24,29H,1-4,11-14H2,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6027
PNG
(N-(4-{[3-Ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-4,5...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(C)=O)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C22H18Cl3N5O2/c1-3-17-19-21(30(29-17)20-15(24)9-13(23)10-16(20)25)27-18(28-22(19)32)8-12-4-6-14(7-5-12)26-11(2)31/h4-7,9-10H,3,8H2,1-2H3,(H,26,31)(H,27,28,32)
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n/an/a 38n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6029
PNG
(2-Amino-N-(4-{[3-ethyl-4-oxo-1-(2,4,6-trichlorophe...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CN)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C22H19Cl3N6O2/c1-2-16-19-21(31(30-16)20-14(24)8-12(23)9-15(20)25)28-17(29-22(19)33)7-11-3-5-13(6-4-11)27-18(32)10-26/h3-6,8-9H,2,7,10,26H2,1H3,(H,27,32)(H,28,29,33)
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n/an/a 70n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6278
PNG
(8-Cyclohexyl-2-[4-(4-methylpiperazin-1-yl)phenylam...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccc(=O)n(C4CCCCC4)c3n2)cc1
Show InChI InChI=1S/C24H30N6O/c1-28-13-15-29(16-14-28)20-10-8-19(9-11-20)26-24-25-17-18-7-12-22(31)30(23(18)27-24)21-5-3-2-4-6-21/h7-12,17,21H,2-6,13-16H2,1H3,(H,25,26,27)
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n/an/a 79n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


J Med Chem 43: 4606-16 (2000)


Article DOI: 10.1021/jm000271k
BindingDB Entry DOI: 10.7270/Q25B00N4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6231
PNG
(8-Ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenylamin...)
Show SMILES CCn1c2nc(Nc3cccc(OC(F)(F)C(F)F)c3)ncc2ccc1=O
Show InChI InChI=1S/C17H14F4N4O2/c1-2-25-13(26)7-6-10-9-22-16(24-14(10)25)23-11-4-3-5-12(8-11)27-17(20,21)15(18)19/h3-9,15H,2H2,1H3,(H,22,23,24)
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n/an/a 91n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


J Med Chem 43: 4606-16 (2000)


Article DOI: 10.1021/jm000271k
BindingDB Entry DOI: 10.7270/Q25B00N4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6030
PNG
(2-(Dimethylamino)-N-(4-{[3-ethyl-4-oxo-1-(2,4,6-tr...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CN(C)C)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C24H23Cl3N6O2/c1-4-18-21-23(33(31-18)22-16(26)10-14(25)11-17(22)27)29-19(30-24(21)35)9-13-5-7-15(8-6-13)28-20(34)12-32(2)3/h5-8,10-11H,4,9,12H2,1-3H3,(H,28,34)(H,29,30,35)
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n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6013
PNG
(3-Ethyl-6-(4-hydroxybenzyl)-1-(2,4,6-trichlorophen...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O2/c1-2-15-17-19(27(26-15)18-13(22)8-11(21)9-14(18)23)24-16(25-20(17)29)7-10-3-5-12(28)6-4-10/h3-6,8-9,28H,2,7H2,1H3,(H,24,25,29)
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n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6341
PNG
(2-Aminoquinazoline 20 | 8-cyclopentyl-7-methoxy-N-...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCNCC3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H29N5O/c1-30-21-11-6-18-16-26-24(28-23(18)22(21)17-4-2-3-5-17)27-19-7-9-20(10-8-19)29-14-12-25-13-15-29/h6-11,16-17,25H,2-5,12-15H2,1H3,(H,26,27,28)
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n/an/a 132n/an/an/an/a7.425



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6011
PNG
(6-(4-Aminobenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(N)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C20H16Cl3N5O/c1-2-15-17-19(28(27-15)18-13(22)8-11(21)9-14(18)23)25-16(26-20(17)29)7-10-3-5-12(24)6-4-10/h3-6,8-9H,2,7,24H2,1H3,(H,25,26,29)
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6012
PNG
(3-Ethyl-6-(4-methoxybenzyl)-1-(2,4,6-trichlorophen...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C21H17Cl3N4O2/c1-3-16-18-20(28(27-16)19-14(23)9-12(22)10-15(19)24)25-17(26-21(18)29)8-11-4-6-13(30-2)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,25,26,29)
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6028
PNG
(2-(tert-Butoxycarbonylamino)-N-(4-{[3-ethyl-4-oxo-...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)[nH]c(=O)c12
Show InChI InChI=1S/C27H27Cl3N6O4/c1-5-19-22-24(36(35-19)23-17(29)11-15(28)12-18(23)30)33-20(34-25(22)38)10-14-6-8-16(9-7-14)32-21(37)13-31-26(39)40-27(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3,(H,31,39)(H,32,37)(H,33,34,38)
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n/an/a 180n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6025
PNG
(3-Ethyl-6-(3-hydroxybenzyl)-1-(2,4,6-trichlorophen...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O2/c1-2-15-17-19(27(26-15)18-13(22)8-11(21)9-14(18)23)24-16(25-20(17)29)7-10-4-3-5-12(28)6-10/h3-6,8-9,28H,2,7H2,1H3,(H,24,25,29)
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6023
PNG
(3-Ethyl-6-(3-hydroxy-4-methoxybenzyl)-1-(2,4,6-tri...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(OC)c(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C21H17Cl3N4O3/c1-3-14-18-20(28(27-14)19-12(23)8-11(22)9-13(19)24)25-17(26-21(18)30)7-10-4-5-16(31-2)15(29)6-10/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30)
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n/an/a 200n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6342
PNG
(2-Aminoquinazoline 21 | 8-cyclopentyl-N-[3-fluoro-...)
Show SMILES COc1ccc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2c1C1CCCC1
Show InChI InChI=1S/C24H28FN5O/c1-31-21-9-6-17-15-27-24(29-23(17)22(21)16-4-2-3-5-16)28-18-7-8-20(19(25)14-18)30-12-10-26-11-13-30/h6-9,14-16,26H,2-5,10-13H2,1H3,(H,27,28,29)
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n/an/a 214n/an/an/an/a7.425



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6009
PNG
(3-Ethyl-6-(pyrid-3-ylmethyl)-1-(2,4,6-trichlorophe...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccnc3)[nH]c(=O)c12
Show InChI InChI=1S/C19H14Cl3N5O/c1-2-14-16-18(27(26-14)17-12(21)7-11(20)8-13(17)22)24-15(25-19(16)28)6-10-4-3-5-23-9-10/h3-5,7-9H,2,6H2,1H3,(H,24,25,28)
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n/an/a 220n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6021
PNG
(6-(3,4-Dihydroxybenzyl)-3-ethyl-1-(2,4,6-trichloro...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
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n/an/a 240n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6015
PNG
(6-(4-(N,N-Dimethylamino)benzyl)-3-ethyl-1-(2,4,6-t...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(cc3)N(C)C)[nH]c(=O)c12
Show InChI InChI=1S/C22H20Cl3N5O/c1-4-17-19-21(30(28-17)20-15(24)10-13(23)11-16(20)25)26-18(27-22(19)31)9-12-5-7-14(8-6-12)29(2)3/h5-8,10-11H,4,9H2,1-3H3,(H,26,27,31)
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n/an/a>260n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM5998
PNG
(6-Benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-4,5-dih...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12
Show InChI InChI=1S/C20H15Cl3N4O/c1-2-15-17-19(27(26-15)18-13(22)9-12(21)10-14(18)23)24-16(25-20(17)28)8-11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3,(H,24,25,28)
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n/an/a 260n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6004
PNG
(6-(3-Amino-2-methylbenzyl)-3-ethyl-1-(2,4,6-trichl...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3C)[nH]c(=O)c12
Show InChI InChI=1S/C21H18Cl3N5O/c1-3-16-18-20(29(28-16)19-13(23)8-12(22)9-14(19)24)26-17(27-21(18)30)7-11-5-4-6-15(25)10(11)2/h4-6,8-9H,3,7,25H2,1-2H3,(H,26,27,30)
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n/an/a>270n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6002
PNG
(3-Ethyl-6-(2-(hydroxymethyl)benzyl)-1-(2,4,6-trich...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3CO)[nH]c(=O)c12
Show InChI InChI=1S/C21H17Cl3N4O2/c1-2-16-18-20(28(27-16)19-14(23)8-13(22)9-15(19)24)25-17(26-21(18)30)7-11-5-3-4-6-12(11)10-29/h3-6,8-9,29H,2,7,10H2,1H3,(H,25,26,30)
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n/an/a>270n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6018
PNG
(3-Ethyl-6-(4-hydroxy-3-methylbenzyl)-1-(2,4,6-tric...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(C)c3)[nH]c(=O)c12
Show InChI InChI=1S/C21H17Cl3N4O2/c1-3-15-18-20(28(27-15)19-13(23)8-12(22)9-14(19)24)25-17(26-21(18)30)7-11-4-5-16(29)10(2)6-11/h4-6,8-9,29H,3,7H2,1-2H3,(H,25,26,30)
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n/an/a>270n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6344
PNG
(2-Aminoquinazoline 23 | 2-amino-1-(4-{4-[(8-cyclop...)
Show SMILES COc1ccc2cnc(Nc3ccc(cc3)N3CCN(CC3)C(=O)CN)nc2c1C1CCCC1
Show InChI InChI=1S/C26H32N6O2/c1-34-22-11-6-19-17-28-26(30-25(19)24(22)18-4-2-3-5-18)29-20-7-9-21(10-8-20)31-12-14-32(15-13-31)23(33)16-27/h6-11,17-18H,2-5,12-16,27H2,1H3,(H,28,29,30)
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n/an/a 270n/an/an/an/an/an/a



NAEJA Pharmaceutical Inc.



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


Bioorg Med Chem Lett 15: 3881-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.131
BindingDB Entry DOI: 10.7270/Q2WW7FVW
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6008
PNG
(6-(3-Aminobenzyl)-3-ethyl-1-(2,4,6-trichlorophenyl...)
Show SMILES CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3cccc(N)c3)[nH]c(=O)c12
Show InChI InChI=1S/C20H16Cl3N5O/c1-2-15-17-19(28(27-15)18-13(22)8-11(21)9-14(18)23)25-16(26-20(17)29)7-10-4-3-5-12(24)6-10/h3-6,8-9H,2,7,24H2,1H3,(H,25,26,29)
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n/an/a 270n/an/an/an/an/an/a



Bristol-Myers Squibb Company



Assay Description
The enzyme was assayed with substrate GST-Rb in the presence of 50 uM ATP/[gamma-32P] ATP, and capturing the 32-P labeled reaction products on GSH-Se...


J Med Chem 47: 5894-911 (2004)


Article DOI: 10.1021/jm020455u
BindingDB Entry DOI: 10.7270/Q22J692N
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM6355
PNG
(8-Cyclopentyl-2-(4-morpholin-4-yl-phenylamino)-8H-...)
Show SMILES O=c1ccc2cnc(Nc3ccc(cc3)N3CCOCC3)nc2n1C1CCCC1
Show InChI InChI=1S/C22H25N5O2/c28-20-10-5-16-15-23-22(25-21(16)27(20)19-3-1-2-4-19)24-17-6-8-18(9-7-17)26-11-13-29-14-12-26/h5-10,15,19H,1-4,11-14H2,(H,23,24,25)
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n/an/a 275n/an/an/an/an/an/a



Pfizer



Assay Description
The enzyme was assayed with substrate GST- retinoblastoma in the presence of 12 uM ATP/[gamma-32P] ATP. IC50 is the inhibitor concentration, which in...


J Med Chem 48: 2371-87 (2005)


Article DOI: 10.1021/jm049355+
BindingDB Entry DOI: 10.7270/Q2S46Q5B
More data for this
Ligand-Target Pair
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