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PDB code 1KE9

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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

  (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 |w:14.15|
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
n/an/an/a 287n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

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

  (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 |w:14.15|
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
n/an/an/a 1.77E+3n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
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D3R
n/an/an/an/an/a 0.0497n/an/an/a



D3R



Assay Description
OctetRed_Method3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
PDB
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D3R
n/an/an/a 287n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
PDB
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D3R
n/an/an/an/an/a 0.0750n/an/an/a



D3R



Assay Description
OctetRed_Method3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
PDB
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D3R
n/an/an/an/an/an/a 1.75E+5n/an/a



D3R



Assay Description
OctetRed_Method3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
PDB
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D3R
n/an/an/an/an/an/a 4.39E+5n/an/a



D3R



Assay Description
OctetRed_Method3


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase

  (298/298 = 100%)
(Homo sapiens (human))
BDBM225316
PNG
(CS241)
PDB
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D3R
n/an/an/a 210n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7683
PNG
(4-({1-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]e...)
Show SMILES CC(=Nc1ccc(cc1)S(N)(=O)=O)C1C(=O)Nc2ccccc12 |w:2.2|
Show InChI InChI=1/C16H15N3O3S/c1-10(15-13-4-2-3-5-14(13)19-16(15)20)18-11-6-8-12(9-7-11)23(17,21)22/h2-9,15H,1H3,(H,19,20)(H2,17,21,22)/b18-10+
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Article
PubMed
n/an/a 360n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7683
PNG
(4-({1-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]e...)
Show SMILES CC(=Nc1ccc(cc1)S(N)(=O)=O)C1C(=O)Nc2ccccc12 |w:2.2|
Show InChI InChI=1/C16H15N3O3S/c1-10(15-13-4-2-3-5-14(13)19-16(15)20)18-11-6-8-12(9-7-11)23(17,21)22/h2-9,15H,1H3,(H,19,20)(H2,17,21,22)/b18-10+
PDB
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Article
PubMed
n/an/a 360n/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)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7682
PNG
(4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]met...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:11.12|
Show InChI InChI=1/C15H13N3O3S/c16-22(20,21)11-7-5-10(6-8-11)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,13H,(H,18,19)(H2,16,20,21)/b17-9+
PDB
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Article
PubMed
n/an/a 690n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)

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

  (298/298 = 100%)
(Homo sapiens (human))
BDBM7682
PNG
(4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]met...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=CC1C(=O)Nc2ccccc12 |w:11.12|
Show InChI InChI=1/C15H13N3O3S/c16-22(20,21)11-7-5-10(6-8-11)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,13H,(H,18,19)(H2,16,20,21)/b17-9+
PDB
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Article
PubMed
n/an/a 690n/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)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

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