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15 molecules are shown

Wt: 372.4
BDBM7744
Wt: 386.4
BDBM7747
Wt: 400.4
BDBM7748
Wt: 416.4
BDBM7749
Wt: 460.5
BDBM7751
Wt: 562.6
BDBM7752
Wt: 448.5
BDBM7754
Wt: 449.5
BDBM7755
Wt: 463.5
BDBM7756
Wt: 476.5
BDBM7757
Wt: 462.5
BDBM7758
Wt: 414.4
BDBM7760
Wt: 414.4
BDBM7761
Wt: 371.4
BDBM7766
Wt: 508.5
BDBM91779

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 7744,7747,7748,7749,7751,7752,7754,7755,7756,7757,7758,7760,7761,7766,91779   
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))
BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 29n/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


(Homo sapiens (human))
BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 2.80n/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))
BDBM7748
PNG
(N,N-Dimethyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazo...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O3S2/c1-22(2)27(24,25)12-5-3-11(4-6-12)19-9-13-16-14(21-18(13)23)7-8-15-17(16)26-10-20-15/h3-10,13H,1-2H3,(H,21,23)
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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
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7749
PNG
(2-hydroxy-N-[4-({[(12Z)-11-oxo-3-thia-5,10-diazatr...)
Show SMILES OCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O4S2/c23-8-7-21-28(25,26)12-3-1-11(2-4-12)19-9-13-16-14(22-18(13)24)5-6-15-17(16)27-10-20-15/h1-6,9-10,13,21,23H,7-8H2,(H,22,24)
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n/an/a 41n/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))
BDBM7751
PNG
((12Z)-12-{[(4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl...)
Show SMILES OCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C20H20N4O5S2/c25-8-10-29-9-7-23-31(27,28)14-3-1-13(2-4-14)21-11-15-18-16(24-20(15)26)5-6-17-19(18)30-12-22-17/h1-6,11-12,15,23,25H,7-10H2,(H,24,26)
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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))
BDBM7752
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES COCCOCCOCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C25H30N4O7S2/c1-33-10-11-35-14-15-36-13-12-34-9-8-28-38(31,32)19-4-2-18(3-5-19)26-16-20-23-21(29-25(20)30)6-7-22-24(23)37-17-27-22/h2-7,16-17,20,28H,8-15H2,1H3,(H,29,30)
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n/an/a 72n/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))
BDBM7754
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H16N4O3S2/c27-22-17(20-18(25-22)10-11-19-21(20)30-13-24-19)12-23-14-6-8-16(9-7-14)31(28,29)26-15-4-2-1-3-5-15/h1-13,17,26H,(H,25,27)
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n/an/a 41n/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))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 100n/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))
BDBM7756
PNG
(N-Methyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CN(c1ccccn1)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C22H17N5O3S2/c1-27(19-4-2-3-11-23-19)32(29,30)15-7-5-14(6-8-15)24-12-16-20-17(26-22(16)28)9-10-18-21(20)31-13-25-18/h2-13,16H,1H3,(H,26,28)
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n/an/a 64n/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))
BDBM7757
PNG
(N-(2,6-Dimethylphenyl)-4-{[(7-oxo-6,7-dihydro-8H-[...)
Show SMILES Cc1cccc(C)c1NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C24H20N4O3S2/c1-14-4-3-5-15(2)22(14)28-33(30,31)17-8-6-16(7-9-17)25-12-18-21-19(27-24(18)29)10-11-20-23(21)32-13-26-20/h3-13,18,28H,1-2H3,(H,27,29)
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n/an/a 1.40E+4n/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))
BDBM7758
PNG
(N-Benzyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C23H18N4O3S2/c28-23-18(21-19(27-23)10-11-20-22(21)31-14-25-20)13-24-16-6-8-17(9-7-16)32(29,30)26-12-15-4-2-1-3-5-15/h1-11,13-14,18,26H,12H2,(H,27,28)
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n/an/a 52n/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))
BDBM7760
PNG
(3-{[4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7....)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N6O3S2/c18-17(19)23-28(25,26)10-3-1-9(2-4-10)20-7-11-14-12(22-16(11)24)5-6-13-15(14)27-8-21-13/h1-8,11H,(H,22,24)(H4,18,19,23)
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n/an/a 45n/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))
BDBM7761
PNG
(N-Acetyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23)
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n/an/a 910n/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))
BDBM7766
PNG
((12Z)-12-{[(4-methanesulfonylphenyl)amino]methylid...)
Show SMILES CS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H13N3O3S2/c1-25(22,23)11-4-2-10(3-5-11)18-8-12-15-13(20-17(12)21)6-7-14-16(15)24-9-19-14/h2-9,12H,1H3,(H,20,21)
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n/an/a 39n/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))
BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 2.80n/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))
BDBM7747
PNG
(N-Methyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N4O3S2/c1-18-26(23,24)11-4-2-10(3-5-11)19-8-12-15-13(21-17(12)22)6-7-14-16(15)25-9-20-14/h2-9,12,18H,1H3,(H,21,22)
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n/an/a 5.60n/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))
BDBM7748
PNG
(N,N-Dimethyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazo...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O3S2/c1-22(2)27(24,25)12-5-3-11(4-6-12)19-9-13-16-14(21-18(13)23)7-8-15-17(16)26-10-20-15/h3-10,13H,1-2H3,(H,21,23)
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n/an/a 4.60n/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))
BDBM7749
PNG
(2-hydroxy-N-[4-({[(12Z)-11-oxo-3-thia-5,10-diazatr...)
Show SMILES OCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O4S2/c23-8-7-21-28(25,26)12-3-1-11(2-4-12)19-9-13-16-14(22-18(13)24)5-6-15-17(16)27-10-20-15/h1-6,9-10,13,21,23H,7-8H2,(H,22,24)
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n/an/a 4.70n/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))
BDBM7751
PNG
((12Z)-12-{[(4-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl...)
Show SMILES OCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C20H20N4O5S2/c25-8-10-29-9-7-23-31(27,28)14-3-1-13(2-4-14)21-11-15-18-16(24-20(15)26)5-6-17-19(18)30-12-22-17/h1-6,11-12,15,23,25H,7-10H2,(H,24,26)
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n/an/a 0.540n/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))
BDBM7752
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES COCCOCCOCCOCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C25H30N4O7S2/c1-33-10-11-35-14-15-36-13-12-34-9-8-28-38(31,32)19-4-2-18(3-5-19)26-16-20-23-21(29-25(20)30)6-7-22-24(23)37-17-27-22/h2-7,16-17,20,28H,8-15H2,1H3,(H,29,30)
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n/an/a 4.5n/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))
BDBM7754
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H16N4O3S2/c27-22-17(20-18(25-22)10-11-19-21(20)30-13-24-19)12-23-14-6-8-16(9-7-14)31(28,29)26-15-4-2-1-3-5-15/h1-13,17,26H,(H,25,27)
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n/an/a 4.30n/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))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 9.70n/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))
BDBM7756
PNG
(N-Methyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CN(c1ccccn1)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C22H17N5O3S2/c1-27(19-4-2-3-11-23-19)32(29,30)15-7-5-14(6-8-15)24-12-16-20-17(26-22(16)28)9-10-18-21(20)31-13-25-18/h2-13,16H,1H3,(H,26,28)
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n/an/a 5.60n/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))
BDBM7757
PNG
(N-(2,6-Dimethylphenyl)-4-{[(7-oxo-6,7-dihydro-8H-[...)
Show SMILES Cc1cccc(C)c1NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C24H20N4O3S2/c1-14-4-3-5-15(2)22(14)28-33(30,31)17-8-6-16(7-9-17)25-12-18-21-19(27-24(18)29)10-11-20-23(21)32-13-26-20/h3-13,18,28H,1-2H3,(H,27,29)
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n/an/a 281n/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))
BDBM7758
PNG
(N-Benzyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C23H18N4O3S2/c28-23-18(21-19(27-23)10-11-20-22(21)31-14-25-20)13-24-16-6-8-17(9-7-16)32(29,30)26-12-15-4-2-1-3-5-15/h1-11,13-14,18,26H,12H2,(H,27,28)
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n/an/a 5.60n/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))
BDBM7760
PNG
(3-{[4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7....)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N6O3S2/c18-17(19)23-28(25,26)10-3-1-9(2-4-10)20-7-11-14-12(22-16(11)24)5-6-13-15(14)27-8-21-13/h1-8,11H,(H,22,24)(H4,18,19,23)
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n/an/a 3.30n/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))
BDBM7761
PNG
(N-Acetyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23)
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n/an/a 75n/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))
BDBM7766
PNG
((12Z)-12-{[(4-methanesulfonylphenyl)amino]methylid...)
Show SMILES CS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H13N3O3S2/c1-25(22,23)11-4-2-10(3-5-11)18-8-12-15-13(20-17(12)21)6-7-14-16(15)24-9-19-14/h2-9,12H,1H3,(H,20,21)
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n/an/a 5.70n/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


(Homo sapiens (human))
BDBM91779
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,16,28H,1-2H3,(H,27,29)
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n/an/an/a 3.60E+3n/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


(Homo sapiens (human))
BDBM91779
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,16,28H,1-2H3,(H,27,29)
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n/an/an/a 179n/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 (CDK2)


(Homo sapiens (human))
BDBM91779
PNG
(CS244)
Show SMILES COc1cccc(OC)c1NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C24H20N4O5S2/c1-32-19-4-3-5-20(33-2)22(19)28-35(30,31)15-8-6-14(7-9-15)25-12-16-21-17(27-24(16)29)10-11-18-23(21)34-13-26-18/h3-13,16,28H,1-2H3,(H,27,29)
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n/an/an/a 333n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycogen Synthase Kinase 3 (GSK3)


(Ustilago maydis (Smut fungus))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Technische Universität Dortmund



Assay Description
Inhibition of UmGSK3 by kinase inhibitors.


ACS Chem Biol 7: 1257-67 (2012)


Article DOI: 10.1021/cb300128b
BindingDB Entry DOI: 10.7270/Q29S1PNH
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2 cyclin A


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 29n/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
High affinity nerve growth factor receptor


(Homo Sapiens)
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)


Bioorg Med Chem Lett 14: 953-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.002
BindingDB Entry DOI: 10.7270/Q23R0TDF
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7749
PNG
(2-hydroxy-N-[4-({[(12Z)-11-oxo-3-thia-5,10-diazatr...)
Show SMILES OCCNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O4S2/c23-8-7-21-28(25,26)12-3-1-11(2-4-12)19-9-13-16-14(22-18(13)24)5-6-15-17(16)27-10-20-15/h1-6,9-10,13,21,23H,7-8H2,(H,22,24)
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n/an/a 4.70n/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))
BDBM7754
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C22H16N4O3S2/c27-22-17(20-18(25-22)10-11-19-21(20)30-13-24-19)12-23-14-6-8-16(9-7-14)31(28,29)26-15-4-2-1-3-5-15/h1-13,17,26H,(H,25,27)
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n/an/a 4.30n/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))
BDBM7761
PNG
(N-Acetyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23)
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n/an/a 75n/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))
BDBM7747
PNG
(N-Methyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N4O3S2/c1-18-26(23,24)11-4-2-10(3-5-11)19-8-12-15-13(21-17(12)22)6-7-14-16(15)25-9-20-14/h2-9,12,18H,1H3,(H,21,22)
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n/an/a 5.60n/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))
BDBM7744
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C16H12N4O3S2/c17-25(22,23)10-3-1-9(2-4-10)18-7-11-14-12(20-16(11)21)5-6-13-15(14)24-8-19-13/h1-8,11H,(H,20,21)(H2,17,22,23)
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n/an/a 2.80n/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))
BDBM7758
PNG
(N-Benzyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C23H18N4O3S2/c28-23-18(21-19(27-23)10-11-20-22(21)31-14-25-20)13-24-16-6-8-17(9-7-16)32(29,30)26-12-15-4-2-1-3-5-15/h1-11,13-14,18,26H,12H2,(H,27,28)
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n/an/a 5.60n/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))
BDBM7748
PNG
(N,N-Dimethyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazo...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O3S2/c1-22(2)27(24,25)12-5-3-11(4-6-12)19-9-13-16-14(21-18(13)23)7-8-15-17(16)26-10-20-15/h3-10,13H,1-2H3,(H,21,23)
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n/an/a 4.60n/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))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 9.70n/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))
BDBM7755
PNG
(4-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,15H,(H,22,26)(H,25,27)
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n/an/a 10n/an/an/an/an/an/a



Rational Discovery LLC

Curated by ChEMBL


Assay Description
Inhibition of Cyclin-dependent kinase 2


J Med Chem 48: 3313-8 (2005)


Article DOI: 10.1021/jm049066l
BindingDB Entry DOI: 10.7270/Q2F76DC7
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7747
PNG
(N-Methyl-4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N4O3S2/c1-18-26(23,24)11-4-2-10(3-5-11)19-8-12-15-13(21-17(12)22)6-7-14-16(15)25-9-20-14/h2-9,12,18H,1H3,(H,21,22)
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n/an/a 64n/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