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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 202.2
BDBM27439
Wt: 179.2
BDBM78872
Purchase
Wt: 193.2
BDBM50186625
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Wt: 192.2
BDBM50186634
Purchase
Wt: 219.3
BDBM50354368
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Wt: 217.2
BDBM50354374
Wt: 219.3
BDBM50354376
Wt: 219.3
BDBM50354377
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Wt: 207.2
BDBM50354385
Wt: 201.2
BDBM50354392
Wt: 198.2
BDBM50354393
Wt: 205.2
BDBM50354357
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Wt: 191.2
BDBM50354358
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Wt: 219.3
BDBM50354359
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Wt: 219.3
BDBM50124402
Displayed 1 to 15 (of 275 total )  |  Next  |  Last  >>

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

Found 41 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
Cdc7 Kinase


(Homo sapiens (human))
BDBM27439
PNG
(8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca...)
Show SMILES Nc1ncnc2c3cccnc3sc12
Show InChI InChI=1S/C9H6N4S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,12,13)
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1.20E+3 -35.2 1.20E+4n/an/an/an/a7.537



Roche



Assay Description
The assay was carried out in the reaction buffer containing Cdc7/Dbf4, His6-MCM2, and ATP/[gamma-33P]ATP in the presence of test compounds. After inc...


Bioorg Med Chem Lett 19: 319-23 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.093
BindingDB Entry DOI: 10.7270/Q20G3HG2
More data for this
Ligand-Target Pair
Dual specificty protein kinase CLK1


(Homo sapiens (Human))
BDBM27439
PNG
(8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca...)
Show SMILES Nc1ncnc2c3cccnc3sc12
Show InChI InChI=1S/C9H6N4S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,12,13)
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n/an/a 680n/an/an/an/an/an/a



Universit£ de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scin...


Eur J Med Chem 58: 171-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.006
BindingDB Entry DOI: 10.7270/Q21G0NCJ
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354374
PNG
(CHEMBL1836485)
Show SMILES Nc1ncnc2sc3C4CC(C4)Cc3c12
Show InChI InChI=1S/C11H11N3S/c12-10-8-7-3-5-1-6(2-5)9(7)15-11(8)14-4-13-10/h4-6H,1-3H2,(H2,12,13,14)
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n/an/a 1.80E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354374
PNG
(CHEMBL1836485)
Show SMILES Nc1ncnc2sc3C4CC(C4)Cc3c12
Show InChI InChI=1S/C11H11N3S/c12-10-8-7-3-5-1-6(2-5)9(7)15-11(8)14-4-13-10/h4-6H,1-3H2,(H2,12,13,14)
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n/an/a 1.80E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354376
PNG
(CHEMBL1836487)
Show SMILES CC1(C)CCc2sc3ncnc(N)c3c12
Show InChI InChI=1S/C11H13N3S/c1-11(2)4-3-6-8(11)7-9(12)13-5-14-10(7)15-6/h5H,3-4H2,1-2H3,(H2,12,13,14)
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354376
PNG
(CHEMBL1836487)
Show SMILES CC1(C)CCc2sc3ncnc(N)c3c12
Show InChI InChI=1S/C11H13N3S/c1-11(2)4-3-6-8(11)7-9(12)13-5-14-10(7)15-6/h5H,3-4H2,1-2H3,(H2,12,13,14)
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 2.25E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354359
PNG
(CHEMBL1836473)
Show SMILES Nc1ncnc2sc3CCCCCc3c12
Show InChI InChI=1S/C11H13N3S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2,(H2,12,13,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354359
PNG
(CHEMBL1836473)
Show SMILES Nc1ncnc2sc3CCCCCc3c12
Show InChI InChI=1S/C11H13N3S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2,(H2,12,13,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354377
PNG
(CHEMBL1836488)
Show SMILES CC1CCCc2sc3ncnc(N)c3c12
Show InChI InChI=1S/C11H13N3S/c1-6-3-2-4-7-8(6)9-10(12)13-5-14-11(9)15-7/h5-6H,2-4H2,1H3,(H2,12,13,14)
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n/an/a 2.70E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354377
PNG
(CHEMBL1836488)
Show SMILES CC1CCCc2sc3ncnc(N)c3c12
Show InChI InChI=1S/C11H13N3S/c1-6-3-2-4-7-8(6)9-10(12)13-5-14-11(9)15-7/h5-6H,2-4H2,1H3,(H2,12,13,14)
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n/an/a 2.70E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM27439
PNG
(8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca...)
Show SMILES Nc1ncnc2c3cccnc3sc12
Show InChI InChI=1S/C9H6N4S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,12,13)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Universit£ de Rouen

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by sc...


Eur J Med Chem 58: 171-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.006
BindingDB Entry DOI: 10.7270/Q21G0NCJ
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354385
PNG
(CHEMBL1836393)
Show SMILES Nc1ncnc2sc3COCCc3c12
Show InChI InChI=1S/C9H9N3OS/c10-8-7-5-1-2-13-3-6(5)14-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
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n/an/a 3.50E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354385
PNG
(CHEMBL1836393)
Show SMILES Nc1ncnc2sc3COCCc3c12
Show InChI InChI=1S/C9H9N3OS/c10-8-7-5-1-2-13-3-6(5)14-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
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n/an/a 3.50E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354393
PNG
(CHEMBL1836359)
Show SMILES Cn1c2ccccc2c2ncnc(N)c12
Show InChI InChI=1S/C11H10N4/c1-15-8-5-3-2-4-7(8)9-10(15)11(12)14-6-13-9/h2-6H,1H3,(H2,12,13,14)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM78872
PNG
((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amine | 5...)
Show SMILES Cc1sc2ncnc(N)c2c1C
Show InChI InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11)
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n/an/a 4.40E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM78872
PNG
((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amine | 5...)
Show SMILES Cc1sc2ncnc(N)c2c1C
Show InChI InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11)
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n/an/a 4.40E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A


(RAT)
BDBM50354392
PNG
(CHEMBL1836358)
Show SMILES Nc1ncnc2c3ccccc3sc12
Show InChI InChI=1S/C10H7N3S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12,13)
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n/an/a 5.10E+3n/an/an/an/an/an/a



Universit£ de Rouen

Curated by ChEMBL


Assay Description
Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by sc...


Eur J Med Chem 58: 171-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.006
BindingDB Entry DOI: 10.7270/Q21G0NCJ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50354392
PNG
(CHEMBL1836358)
Show SMILES Nc1ncnc2c3ccccc3sc12
Show InChI InChI=1S/C10H7N3S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12,13)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Universit£ de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by sc...


Eur J Med Chem 58: 171-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.006
BindingDB Entry DOI: 10.7270/Q21G0NCJ
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354358
PNG
(CHEMBL1836472)
Show SMILES Nc1ncnc2sc3CCCc3c12
Show InChI InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
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n/an/a 5.30E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354358
PNG
(CHEMBL1836472)
Show SMILES Nc1ncnc2sc3CCCc3c12
Show InChI InChI=1S/C9H9N3S/c10-8-7-5-2-1-3-6(5)13-9(7)12-4-11-8/h4H,1-3H2,(H2,10,11,12)
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n/an/a 5.30E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354392
PNG
(CHEMBL1836358)
Show SMILES Nc1ncnc2c3ccccc3sc12
Show InChI InChI=1S/C10H7N3S/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5H,(H2,11,12,13)
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n/an/a 7.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of IKK beta


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM27439
PNG
(8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca...)
Show SMILES Nc1ncnc2c3cccnc3sc12
Show InChI InChI=1S/C9H6N4S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,12,13)
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n/an/a 9.00E+3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM27439
PNG
(8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca...)
Show SMILES Nc1ncnc2c3cccnc3sc12
Show InChI InChI=1S/C9H6N4S/c10-8-7-6(12-4-13-8)5-2-1-3-11-9(5)14-7/h1-4H,(H2,10,12,13)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ de Rouen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged CDK5/p25 expressed in Escherichia coli using histone H1 as substrate and [gamma32P]ATP after 30 mins by sc...


Eur J Med Chem 58: 171-83 (2012)


Article DOI: 10.1016/j.ejmech.2012.10.006
BindingDB Entry DOI: 10.7270/Q21G0NCJ
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50186634
PNG
(3-amino-benzo[b]thiophene-2-carboxylic acid amide ...)
Show SMILES NC(=O)c1sc2ccccc2c1N
Show InChI InChI=1S/C9H8N2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H2,11,12)
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n/an/a 1.26E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of IKK beta


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50124402
PNG
(CHEMBL3623444)
Show SMILES CCCNc1ncc(s1)-c1ccncc1
Show InChI InChI=1S/C11H13N3S/c1-2-5-13-11-14-8-10(15-11)9-3-6-12-7-4-9/h3-4,6-8H,2,5H2,1H3,(H,13,14)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Cancer Research Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate


J Med Chem 58: 8309-13 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01242
BindingDB Entry DOI: 10.7270/Q27P917N
More data for this
Ligand-Target Pair
ubiquitin-conjugating enzyme E2 N


(Homo sapiens)
BDBM78872
PNG
((5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amine | 5...)
Show SMILES Cc1sc2ncnc(N)c2c1C
Show InChI InChI=1S/C8H9N3S/c1-4-5(2)12-8-6(4)7(9)10-3-11-8/h3H,1-2H3,(H2,9,10,11)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens)
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of IKK alpha


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 49: 2898-908 (2006)


Article DOI: 10.1021/jm0510979
BindingDB Entry DOI: 10.7270/Q2TQ614S
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50186634
PNG
(3-amino-benzo[b]thiophene-2-carboxylic acid amide ...)
Show SMILES NC(=O)c1sc2ccccc2c1N
Show InChI InChI=1S/C9H8N2OS/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,10H2,(H2,11,12)
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n/an/a 3.30E+4n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50186625
PNG
(3-amino-thieno[2,3-b]pyridine-2-carboxylic acid am...)
Show SMILES NC(=O)c1sc2ncccc2c1N
Show InChI InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
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n/an/a 3.70E+4n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354368
PNG
(CHEMBL1836481)
Show SMILES CNc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C11H13N3S/c1-12-10-9-7-4-2-3-5-8(7)15-11(9)14-6-13-10/h6H,2-5H2,1H3,(H,12,13,14)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by Kinase-Glo assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens)
BDBM50354368
PNG
(CHEMBL1836481)
Show SMILES CNc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C11H13N3S/c1-12-10-9-7-4-2-3-5-8(7)15-11(9)14-6-13-10/h6H,2-5H2,1H3,(H,12,13,14)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay


Bioorg Med Chem Lett 21: 5992-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.050
BindingDB Entry DOI: 10.7270/Q22Z15XF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a>3.00E+5n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin expressed in FreeStyle 293 expression system using FITC-epsilonAcp-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-...


Bioorg Med Chem 24: 6066-6074 (2016)


Article DOI: 10.1016/j.bmc.2016.09.065
BindingDB Entry DOI: 10.7270/Q2JW8GVK
More data for this
Ligand-Target Pair