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9 similar compounds to monomer 12621

Compile data set for download or QSAR
Wt: 405.4
BDBM12611
Wt: 419.4
BDBM12612
Wt: 423.4
BDBM12616
Wt: 423.4
BDBM12617
Wt: 439.9
BDBM12618
Wt: 423.4
BDBM12619
Wt: 441.4
BDBM12622
Wt: 459.4
BDBM12623
Wt: 459.4
BDBM12624

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 12611,12612,12616,12617,12618,12619,12622,12623,12624   
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 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
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
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 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
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))
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))
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 -10.8n/an/an/an/an/a7.037



Hoffmann-La Roche Inc.



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


J Med Chem 49: 6549-60 (2006)


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))
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
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 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))
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 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
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
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 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