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Compile Data Set for Download or QSAR

Found 770 hits with Last Name = 'lukacs' and Initial = 'c'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 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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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))
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 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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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
CDK2/CycE


(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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2n/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 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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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
CDK2/CycE


(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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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
3D
3D Structure (crystal)
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 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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6n/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
CDK2/CycE


(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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6n/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
CDK2/CycE


(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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7n/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 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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7n/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
CDK2/CycE


(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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13n/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))
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 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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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
CDK2/CycE


(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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15n/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 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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16n/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 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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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 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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21n/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
CDK2/CycE


(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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24 -45.2n/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)


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 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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36n/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
CDK2/CycE


(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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51n/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 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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66n/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
CDK2/CycE


(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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84n/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 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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98n/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 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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110n/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 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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159n/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 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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267n/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
CDK2/CycE


(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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327 -38.5n/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...


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 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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409n/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 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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450n/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
CDK2/CycE


(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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451n/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 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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481n/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
CDK2/CycE


(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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495n/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 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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584n/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
CDK2/CycE


(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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597 -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...


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 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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665n/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 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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734n/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 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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821n/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
CDK2/CycE


(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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886 -35.9n/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)


Article DOI: 10.1021/jm0606138
BindingDB Entry DOI: 10.7270/Q2QR4VB2
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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986n/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
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