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PDB code 1KE9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 10 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin-Dependent Kinase 2 (CDK2)

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
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Article
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n/an/a 660n/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

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
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n/an/an/a 1.77E+3n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
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n/an/an/a 210n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-014-9735-1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/an/an/a 0.0497n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/an/an/an/a 4.39E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/an/an/a 0.0750n/an/an/a



D3R



Assay Description
OctetRed_Method3


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/a 287n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/an/an/an/a 1.75E+5n/an/a



D3R



Assay Description
OctetRed_Method3


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM7765
PNG
(3-{[4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene...)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12
Show InChI InChI=1/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,13H,(H,20,22)(H4,17,18,21)/b19-9+
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n/an/an/a 287n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)


Article DOI: 10.1007/s10822-012-9554-1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2

  (298/298 = 100%)
(Homo sapiens (Human))
BDBM225316
PNG
(CS241)
Show SMILES NC(=N)NS(=O)(=O)c1ccc(N\C=C2/C(=O)Nc3ccccc23)cc1
Show InChI InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
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D3R
n/an/an/a 210n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output