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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 277.1
BDBM50274742

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

Found 12 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
Casein kinase 1, delta tv1


(Sus scrofa)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human Aurora-B using full-length histone H3 as substrate after 10 mins


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase haspin


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human haspin using full-length histone H3 as substrate after 10 mins


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Dual specificity protein kinase CLK1


(Mus musculus)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of mouse CLK1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Casein kinase I isoform epsilon


(Sus scrofa)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of pig CK1epsilon using Ulight-ARTKQTARKSTGGKAPRKQLAGCG as substrate after 60 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Sus scrofa)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of pig GSK3beta using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of human CDK5/p25


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PIM1 using CREBtide as substrate after 60 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(RAT)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of rat Dyrk1a using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
[Tau protein] kinase


(Sus scrofa)
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of pig GSK3alpha using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 60 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50274742
PNG
(CHEMBL4129279)
Show SMILES NC(=O)c1c(O)cc(O)c2c1oc1c2[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H7N3O6/c12-9(17)5-3(16)1-2(15)4-6-8(20-7(4)5)10(18)14-11(19)13-6/h1,15-16H,(H2,12,17)(H2,13,14,18,19)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Nantes

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CDK2/Cyclin A using ATP and Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 30 mins by LANCE assay


Bioorg Med Chem Lett 28: 2250-2255 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.044
BindingDB Entry DOI: 10.7270/Q2G44SSP
More data for this
Ligand-Target Pair