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15 molecules are shown

Compile data set for download or QSAR
Wt: 373.4
BDBM7743
Wt: 372.4
BDBM7744
Wt: 367.3
BDBM7745
Wt: 386.4
BDBM7747
Wt: 400.4
BDBM7748
Wt: 448.5
BDBM7754
Wt: 414.4
BDBM7760
Wt: 414.4
BDBM7761
Wt: 371.4
BDBM7766
Wt: 386.4
BDBM7767
Wt: 400.4
BDBM7768
Wt: 401.4
BDBM7769
Wt: 430.5
BDBM7770
Wt: 385.4
BDBM7771
Wt: 383.4
BDBM7772

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 44 hits for monomerid = 7743,7744,7745,7747,7748,7754,7760,7761,7766,7767,7768,7769,7770,7771,7772   
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))
BDBM7743
PNG
(4-[2-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C15H11N5O3S2/c16-25(22,23)9-3-1-8(2-4-9)19-20-13-12-10(18-15(13)21)5-6-11-14(12)24-7-17-11/h1-7,19H,(H2,16,22,23)(H,18,20,21)
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n/an/a 43n/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))
BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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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))
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
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))
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))
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 1 (CDK1)


(Homo sapiens (human))
BDBM7767
PNG
((4-{[(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N4O3S2/c18-26(23,24)8-10-1-3-11(4-2-10)19-7-12-15-13(21-17(12)22)5-6-14-16(15)25-9-20-14/h1-7,9,12H,8H2,(H,21,22)(H2,18,23,24)
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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))
BDBM7768
PNG
(N-Methyl-(4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[...)
Show SMILES CNS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O3S2/c1-19-27(24,25)9-11-2-4-12(5-3-11)20-8-13-16-14(22-18(13)23)6-7-15-17(16)26-10-21-15/h2-8,10,13,19H,9H2,1H3,(H,22,23)
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n/an/a 170n/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))
BDBM7769
PNG
(N-Methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo...)
Show SMILES CNS(=O)(=O)Cc1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
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n/an/a 56n/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))
BDBM7770
PNG
(N-(2-Hydroxyethyl)(4-{[(7-oxo-6,7-dihydro-8H-[1,3]...)
Show SMILES OCCNS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C19H18N4O4S2/c24-8-7-22-29(26,27)10-12-1-3-13(4-2-12)20-9-14-17-15(23-19(14)25)5-6-16-18(17)28-11-21-16/h1-6,9,11,14,22,24H,7-8,10H2,(H,23,25)
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n/an/a 200n/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 2 (CDK2)


(Homo sapiens (human))
BDBM7743
PNG
(4-[2-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C15H11N5O3S2/c16-25(22,23)9-3-1-8(2-4-9)19-20-13-12-10(18-15(13)21)5-6-11-14(12)24-7-17-11/h1-7,19H,(H2,16,22,23)(H,18,20,21)
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n/an/a 7.10n/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))
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))
BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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n/an/a 1.60n/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))
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))
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))
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 (CDK2)


(Homo sapiens (human))
BDBM7767
PNG
((4-{[(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C17H14N4O3S2/c18-26(23,24)8-10-1-3-11(4-2-10)19-7-12-15-13(21-17(12)22)5-6-14-16(15)25-9-20-14/h1-7,9,12H,8H2,(H,21,22)(H2,18,23,24)
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n/an/a 7.5n/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))
BDBM7768
PNG
(N-Methyl-(4-{[(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[...)
Show SMILES CNS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C18H16N4O3S2/c1-19-27(24,25)9-11-2-4-12(5-3-11)20-8-13-16-14(22-18(13)23)6-7-15-17(16)26-10-21-15/h2-8,10,13,19H,9H2,1H3,(H,22,23)
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n/an/a 26n/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))
BDBM7769
PNG
(N-Methyl-{4-[2-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo...)
Show SMILES CNS(=O)(=O)Cc1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
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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 (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7770
PNG
(N-(2-Hydroxyethyl)(4-{[(7-oxo-6,7-dihydro-8H-[1,3]...)
Show SMILES OCCNS(=O)(=O)Cc1ccc(cc1)N=CC1C(=O)Nc2ccc3ncsc3c12
Show InChI InChI=1S/C19H18N4O4S2/c24-8-7-22-29(26,27)10-12-1-3-13(4-2-12)20-9-14-17-15(23-19(14)25)5-6-16-18(17)28-11-21-16/h1-6,9,11,14,22,24H,7-8,10H2,(H,23,25)
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n/an/a 13n/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


(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))
BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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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))
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
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7743
PNG
(4-[2-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C15H11N5O3S2/c16-25(22,23)9-3-1-8(2-4-9)19-20-13-12-10(18-15(13)21)5-6-11-14(12)24-7-17-11/h1-7,19H,(H2,16,22,23)(H,18,20,21)
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n/an/a 43n/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))
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))
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))
BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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n/an/a 1.60n/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))
BDBM7743
PNG
(4-[2-(7-Oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]ind...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc4ncsc4c23)cc1
Show InChI InChI=1S/C15H11N5O3S2/c16-25(22,23)9-3-1-8(2-4-9)19-20-13-12-10(18-15(13)21)5-6-11-14(12)24-7-17-11/h1-7,19H,(H2,16,22,23)(H,18,20,21)
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n/an/a 7.10n/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 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