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9 molecules are shown

Wt: 385.4
BDBM7771
Wt: 383.3
BDBM7686
Wt: 382.3
BDBM7687
Wt: 345.3
BDBM7702
Wt: 359.3
BDBM7716
Wt: 373.3
BDBM7717
Wt: 399.4
BDBM7719
Wt: 383.4
BDBM7772
Wt: 393.4
BDBM7773

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 7771,7686,7687,7702,7716,7717,7719,7772,7773   
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))
BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 10n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7702
PNG
(4-({[(3Z)-4-(hydroxymethyl)-2-oxo-2,3-dihydro-1H-i...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2cccc(CO)c12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-6-4-11(5-7-12)18-8-13-15-10(9-20)2-1-3-14(15)19-16(13)21/h1-8,13,20H,9H2,(H,19,21)(H2,17,22,23)
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n/an/a 54n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7702
PNG
(4-({[(3Z)-4-(hydroxymethyl)-2-oxo-2,3-dihydro-1H-i...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2cccc(CO)c12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-6-4-11(5-7-12)18-8-13-15-10(9-20)2-1-3-14(15)19-16(13)21/h1-8,13,20H,9H2,(H,19,21)(H2,17,22,23)
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n/an/a 1.70E+3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7716
PNG
((3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methyliden...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C16H13N3O5S/c17-25(23,24)11-4-2-10(3-5-11)18-8-13-12-7-9(16(21)22)1-6-14(12)19-15(13)20/h1-8,13H,(H,19,20)(H,21,22)(H2,17,23,24)
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n/an/a 150n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7771
PNG
((12Z)-12-({[4-(methanesulfonylmethyl)phenyl]amino}...)
Show SMILES CS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H15N3O3S2/c1-26(23,24)9-11-2-4-12(5-3-11)19-8-13-16-14(21-18(13)22)6-7-15-17(16)25-10-20-15/h2-8,10,13H,9H2,1H3,(H,21,22)
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n/an/a 1.20E+3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/a 31n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7773
PNG
(3-{[(2,2-Dioxido-1,3-dihydro-2-benzothien-5-yl)ami...)
Show SMILES O=C1Nc2ccc(cc2C1C=Nc1ccc2CS(=O)(=O)Cc2c1)-c1cnco1
Show InChI InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,17H,9-10H2,(H,23,24)
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n/an/a 19n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 2.30n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7687
PNG
(4-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)-c1cnco1
Show InChI InChI=1S/C18H14N4O4S/c19-27(24,25)13-4-2-12(3-5-13)21-8-15-14-7-11(17-9-20-10-26-17)1-6-16(14)22-18(15)23/h1-10,15H,(H,22,23)(H2,19,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7702
PNG
(4-({[(3Z)-4-(hydroxymethyl)-2-oxo-2,3-dihydro-1H-i...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2cccc(CO)c12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-6-4-11(5-7-12)18-8-13-15-10(9-20)2-1-3-14(15)19-16(13)21/h1-8,13,20H,9H2,(H,19,21)(H2,17,22,23)
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n/an/a 54n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7716
PNG
((3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methyliden...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C16H13N3O5S/c17-25(23,24)11-4-2-10(3-5-11)18-8-13-12-7-9(16(21)22)1-6-14(12)19-15(13)20/h1-8,13H,(H,19,20)(H,21,22)(H2,17,23,24)
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n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 1.90n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7771
PNG
((12Z)-12-({[4-(methanesulfonylmethyl)phenyl]amino}...)
Show SMILES CS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H15N3O3S2/c1-26(23,24)9-11-2-4-12(5-3-11)19-8-13-16-14(21-18(13)22)6-7-15-17(16)25-10-20-15/h2-8,10,13H,9H2,1H3,(H,21,22)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7773
PNG
(3-{[(2,2-Dioxido-1,3-dihydro-2-benzothien-5-yl)ami...)
Show SMILES O=C1Nc2ccc(cc2C1C=Nc1ccc2CS(=O)(=O)Cc2c1)-c1cnco1
Show InChI InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,17H,9-10H2,(H,23,24)
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n/an/a 8.90n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/an/a 229n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/an/a 163n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/an/a 36n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7716
PNG
((3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methyliden...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C16H13N3O5S/c17-25(23,24)11-4-2-10(3-5-11)18-8-13-12-7-9(16(21)22)1-6-14(12)19-15(13)20/h1-8,13H,(H,19,20)(H,21,22)(H2,17,23,24)
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n/an/a 150n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 16n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7702
PNG
(4-({[(3Z)-4-(hydroxymethyl)-2-oxo-2,3-dihydro-1H-i...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2cccc(CO)c12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-6-4-11(5-7-12)18-8-13-15-10(9-20)2-1-3-14(15)19-16(13)21/h1-8,13,20H,9H2,(H,19,21)(H2,17,22,23)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7687
PNG
(4-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)-c1cnco1
Show InChI InChI=1S/C18H14N4O4S/c19-27(24,25)13-4-2-12(3-5-13)21-8-15-14-7-11(17-9-20-10-26-17)1-6-16(14)22-18(15)23/h1-10,15H,(H,22,23)(H2,19,24,25)
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n/an/a 17n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 12n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 10n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7702
PNG
(4-({[(3Z)-4-(hydroxymethyl)-2-oxo-2,3-dihydro-1H-i...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2cccc(CO)c12
Show InChI InChI=1S/C16H15N3O4S/c17-24(22,23)12-6-4-11(5-7-12)18-8-13-15-10(9-20)2-1-3-14(15)19-16(13)21/h1-8,13,20H,9H2,(H,19,21)(H2,17,22,23)
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n/an/a 54n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2)


J Med Chem 47: 2534-49 (2004)


Article DOI: 10.1021/jm0304358
BindingDB Entry DOI: 10.7270/Q2KH0P3P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 2.30n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Evaluated for inhibition of human cyclin dependent kinase 2


J Med Chem 47: 2534-49 (2004)


Article DOI: 10.1021/jm0304358
BindingDB Entry DOI: 10.7270/Q2KH0P3P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Evaluated for inhibition of human cyclin dependent kinase 2 (CDK2)


J Med Chem 47: 2534-49 (2004)


Article DOI: 10.1021/jm0304358
BindingDB Entry DOI: 10.7270/Q2KH0P3P
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7687
PNG
(4-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)-c1cnco1
Show InChI InChI=1S/C18H14N4O4S/c19-27(24,25)13-4-2-12(3-5-13)21-8-15-14-7-11(17-9-20-10-26-17)1-6-16(14)22-18(15)23/h1-10,15H,(H,22,23)(H2,19,24,25)
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n/an/a 2.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7686
PNG
(4-[1-(5-Oxazol-5-yl-2-oxo-1,2-dihydro-indol-3-ylid...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)-c2cnco2)cc1
Show InChI InChI=1S/C17H13N5O4S/c18-27(24,25)12-4-2-11(3-5-12)21-22-16-13-7-10(15-8-19-9-26-15)1-6-14(13)20-17(16)23/h1-9,21H,(H2,18,24,25)(H,20,22,23)
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n/an/a 2.30n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 1.90n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7717
PNG
(Oxindole-Based Inhibitor 53 | methyl (3Z)-2-oxo-3-...)
Show SMILES COC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C17H15N3O5S/c1-25-17(22)10-2-7-15-13(8-10)14(16(21)20-15)9-19-11-3-5-12(6-4-11)26(18,23)24/h2-9,14H,1H3,(H,20,21)(H2,18,23,24)
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n/an/a 2.10n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7716
PNG
((3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methyliden...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)C(O)=O
Show InChI InChI=1S/C16H13N3O5S/c17-25(23,24)11-4-2-10(3-5-11)18-8-13-12-7-9(16(21)22)1-6-14(12)19-15(13)20/h1-8,13H,(H,19,20)(H,21,22)(H2,17,23,24)
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n/an/a 28n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7687
PNG
(4-({[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-1H...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc(cc12)-c1cnco1
Show InChI InChI=1S/C18H14N4O4S/c19-27(24,25)13-4-2-12(3-5-13)21-8-15-14-7-11(17-9-20-10-26-17)1-6-16(14)22-18(15)23/h1-10,15H,(H,22,23)(H2,19,24,25)
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n/an/a 17n/an/an/an/a7.522



GlaxoSmithKline



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence 1.4 uM ATP/[gamma-32P] ATP. A...


J Med Chem 44: 4339-58 (2001)


Article DOI: 10.1021/jm010117d
BindingDB Entry DOI: 10.7270/Q2ST7N10
More data for this
Ligand-Target Pair