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PDB code 3RGF

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 8 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
Cell division cycle 2-like protein kinase 6

  (340/370 = 92%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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PCBioAssay
n/an/an/a 2.50E+5n/an/an/a7.425



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK8/Cyclin C

  (403/403 = 100%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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PCBioAssay
n/an/an/a 3.10E+5n/an/an/a7.423



Ambit Biosciences

Curated by PubChem BioAssay


Assay Description
Kinase inhibitors are a new class of therapeutics with a propensity to inhibit multiple targets. The biological consequences of multi-kinase activity...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2NC5ZHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division cycle 2-like protein kinase 6

  (340/370 = 92%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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Article
PubMed
n/an/an/a 250n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to CDK11


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK8/Cyclin C

  (403/403 = 100%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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Article
PubMed
n/an/an/a 310n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK8 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division cycle 2-like protein kinase 6

  (340/370 = 92%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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PubMed
n/an/an/a 250n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK11 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK8/Cyclin C

  (403/403 = 100%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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Article
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n/an/an/a 310n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK8 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cell division cycle 2-like protein kinase 6

  (340/370 = 92%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
PDB

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Article
PubMed
n/an/an/a 250n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK11 kinase domain


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK8/Cyclin C

  (403/403 = 100%)
(Homo sapiens)
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
PDB

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CHEMBL
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PDB
Article
PubMed
n/an/an/a 310n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to CDK8


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
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