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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 293.2
BDBM50259328

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 hits in this display   
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
Dual specificity protein kinase CLK4


(Mus musculus)
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 610n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based sci...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Mus musculus)
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 790n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based sci...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP base...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

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PC sid
UniChem

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Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibitory concentration against thrombin (FIIa); n=2


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK2


(Mus musculus)
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based sci...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.40E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibitory concentration against coagulation factor X; n=2


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 3


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.30E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scin...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.10E+3n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using CDK7/9-tide as substrate after 30 mins by [gamma-33P]ATP based scintill...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK3


(Mus musculus)
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based sci...


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50259328
PNG
(CHEMBL4098107)
Show SMILES COc1ccc2ncc(-c3cccc(c3)C(F)(F)F)n2n1
Show InChI InChI=1S/C14H10F3N3O/c1-21-13-6-5-12-18-8-11(20(12)19-13)9-3-2-4-10(7-9)14(15,16)17/h2-8H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.80E+4n/an/an/an/an/an/a



ManRos Therapeutics, Perharidy Research Center, 29680 Roscoff, Bretagne, France; Unité de Technologies Chimiques et Biologiques pour la Santé, Université Paris Descartes, UMR-S 1022 Inserm, 4 avenue

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis


Eur J Med Chem 125: 696-709 (2017)


Article DOI: 10.1016/j.ejmech.2016.09.064
BindingDB Entry DOI: 10.7270/Q2M61NPG
More data for this
Ligand-Target Pair