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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 220.2
BDBM15911
Wt: 220.2
BDBM16018
Purchase
Wt: 234.2
BDBM15955
Wt: 219.2
BDBM15966
Wt: 233.2
BDBM15967
Wt: 218.2
BDBM15969
Wt: 219.2
BDBM15971
Wt: 180.2
BDBM15972
Purchase
Wt: 220.2
BDBM15973
Wt: 220.2
BDBM15907
Wt: 236.2
BDBM15942
Wt: 206.2
BDBM15961
Wt: 239.2
BDBM50053410
Wt: 220.2
BDBM50433916
Purchase
Wt: 220.2
BDBM50024294
Displayed 1 to 15 (of 727 total )  |  Next  |  Last  >>

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

Found 95 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
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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190n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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440n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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520n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/a 40n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay


J Med Chem 58: 72-95 (2015)


Article DOI: 10.1021/jm501212r
BindingDB Entry DOI: 10.7270/Q2JH3NVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK2


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50433916
PNG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
Show SMILES O=C1c2ccccc2-c2[nH]nc3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK2


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/a 40n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay


J Med Chem 58: 72-95 (2015)


Article DOI: 10.1021/jm501212r
BindingDB Entry DOI: 10.7270/Q2JH3NVZ
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM50433916
PNG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
Show SMILES O=C1c2ccccc2-c2[nH]nc3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 40n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK1


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 68n/an/an/an/an/an/a



The Scripps Research Institute





ACS Chem Biol 8: 1747-54 (2013)


Article DOI: 10.1021/cb3006165
BindingDB Entry DOI: 10.7270/Q25719PN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 79n/an/an/an/an/an/a



Islamic University of Gaza

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin)


J Med Chem 52: 2613-7 (2009)


Article DOI: 10.1021/jm801467h
BindingDB Entry DOI: 10.7270/Q21Z449S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK3


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50433916
PNG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
Show SMILES O=C1c2ccccc2-c2[nH]nc3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 90n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Inhibition of human JNK3


Proc Natl Acad Sci USA 104: 20523-8 (2007)

Checked by Author
Article DOI: 10.1073/pnas.0708800104
BindingDB Entry DOI: 10.7270/Q2DB82RH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/a 90n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay


J Med Chem 58: 72-95 (2015)


Article DOI: 10.1021/jm501212r
BindingDB Entry DOI: 10.7270/Q2JH3NVZ
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50433916
PNG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
Show SMILES O=C1c2ccccc2-c2[nH]nc3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 98n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of MPS1 (unknown origin)


J Med Chem 56: 4343-56 (2013)


Article DOI: 10.1021/jm4000215
BindingDB Entry DOI: 10.7270/Q2SF2XJB
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 110n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd

Curated by ChEMBL


Assay Description
Inhibition of human JNK1 by radiometric assay


Bioorg Med Chem 16: 4715-32 (2008)


Article DOI: 10.1016/j.bmc.2008.02.027
BindingDB Entry DOI: 10.7270/Q2JS9R8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 110n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 150n/an/an/an/a7.022



Merck Research Laboratories



Assay Description
HTRF relies on fluorescence resonance energy transfer (FRET) between the donor, a europium cryptate (EuK), and the acceptor, the light harvesting pro...


Chem Biol 10: 705-12 (2003)


Article DOI: 10.1016/S1074-5521(03)00159-5
BindingDB Entry DOI: 10.7270/Q2DJ5CWZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 190n/an/an/an/an/an/a



Harvard Medical School



Assay Description
The binding results were confirmed by measuring IC50 for the inhibition of JNK kinase activity by using Z'-LYTE assay format.


Chem Biol 19: 140-54 (2012)


Article DOI: 10.1016/j.chembiol.2011.11.010
BindingDB Entry DOI: 10.7270/Q2K35S8X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 195n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of c-Jun N-terminal kinase 2-alpha 1


J Med Chem 42: 2180-90 (1999)


Article DOI: 10.1021/jm9805236
BindingDB Entry DOI: 10.7270/Q2Q81C8D
More data for this
Ligand-Target Pair
JNK3


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 220n/an/an/an/an/an/a



The Scripps Research Institute





ACS Chem Biol 8: 1747-54 (2013)


Article DOI: 10.1021/cb3006165
BindingDB Entry DOI: 10.7270/Q25719PN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15955
PNG
(Aminopyridine-Based Inhibitor 18a | N-(4-Amino-5-c...)
Show SMILES CC(C)Oc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H14N4O2/c1-6(2)17-11-8(5-12)9(13)4-10(15-11)14-7(3)16/h4,6H,1-3H3,(H3,13,14,15,16)
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n/an/a 310n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15955
PNG
(Aminopyridine-Based Inhibitor 18a | N-(4-Amino-5-c...)
Show SMILES CC(C)Oc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H14N4O2/c1-6(2)17-11-8(5-12)9(13)4-10(15-11)14-7(3)16/h4,6H,1-3H3,(H3,13,14,15,16)
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n/an/a 470n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15911
PNG
(2-pyridinecarboxamide deriv. 8a | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NC
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-6(5-11)7(12)4-8(14-10)9(15)13-2/h4H,3H2,1-2H3,(H2,12,14)(H,13,15)
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n/an/a 610n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 4455-8 (2006)


Article DOI: 10.1021/jm060465l
BindingDB Entry DOI: 10.7270/Q2ST7N3W
More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 720n/an/an/an/a7.5n/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)


Article DOI: 10.1021/acschembio.5b00940
BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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n/an/a 750n/an/an/an/a7.220



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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n/an/a 840n/an/an/an/a7.220



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 4455-8 (2006)


Article DOI: 10.1021/jm060465l
BindingDB Entry DOI: 10.7270/Q2ST7N3W
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15967
PNG
(Aminopyridine-Based Inhibitor 23 | N-(4-Amino-5-cy...)
Show SMILES CC(C)Nc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H15N5O/c1-6(2)14-11-8(5-12)9(13)4-10(16-11)15-7(3)17/h4,6H,1-3H3,(H4,13,14,15,16,17)
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n/an/a 910n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 957n/an/an/an/a7.522



Johnson & Johnson Pharmaceutical



Assay Description
An ELISA assay was used to determine the ability of inhibitor to inhibit JAK3 RTK activity. The compounds were incubated with enzyme, 10 uM ATP, and ...


J Med Chem 51: 7015-9 (2008)


Article DOI: 10.1021/jm800662z
BindingDB Entry DOI: 10.7270/Q2S75DP0
More data for this
Ligand-Target Pair
MAP kinase p38


(Mus musculus (mouse))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 microM ATP


Bioorg Med Chem Lett 12: 2109-12 (2002)


Article DOI: 10.1016/s0960-894x(02)00336-0
BindingDB Entry DOI: 10.7270/Q2610ZNX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15907
PNG
(Aminopyridine-Based Inhibitor 6a | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-7(5-11)8(12)4-9(14-10)13-6(2)15/h4H,3H2,1-2H3,(H3,12,13,14,15)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15911
PNG
(2-pyridinecarboxamide deriv. 8a | 4-Amino-5-cyano-...)
Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NC
Show InChI InChI=1S/C10H12N4O2/c1-3-16-10-6(5-11)7(12)4-8(14-10)9(15)13-2/h4H,3H2,1-2H3,(H2,12,14)(H,13,15)
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n/an/a 1.20E+3n/an/an/an/a7.220



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 4455-8 (2006)


Article DOI: 10.1021/jm060465l
BindingDB Entry DOI: 10.7270/Q2ST7N3W
More data for this
Ligand-Target Pair
C-RAF


(Homo sapiens (human))
BDBM50053410
PNG
(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazole |...)
Show SMILES Fc1ccc(cc1)-c1[nH]cnc1-c1ccncc1
Show InChI InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase


J Med Chem 42: 2180-90 (1999)


Article DOI: 10.1021/jm9805236
BindingDB Entry DOI: 10.7270/Q2Q81C8D
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15961
PNG
(Aminopyridine-Based Inhibitor 19e | N-(4-Amino-5-c...)
Show SMILES COc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C9H10N4O2/c1-5(14)12-8-3-7(11)6(4-10)9(13-8)15-2/h3H,1-2H3,(H3,11,12,13,14)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15966
PNG
(Aminopyridine-Based Inhibitor 22 | N-(4-Amino-5-cy...)
Show SMILES CCNc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H13N5O/c1-3-13-10-7(5-11)8(12)4-9(15-10)14-6(2)16/h4H,3H2,1-2H3,(H4,12,13,14,15,16)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15967
PNG
(Aminopyridine-Based Inhibitor 23 | N-(4-Amino-5-cy...)
Show SMILES CC(C)Nc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H15N5O/c1-6(2)14-11-8(5-12)9(13)4-10(16-11)15-7(3)17/h4,6H,1-3H3,(H4,13,14,15,16,17)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15961
PNG
(Aminopyridine-Based Inhibitor 19e | N-(4-Amino-5-c...)
Show SMILES COc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C9H10N4O2/c1-5(14)12-8-3-7(11)6(4-10)9(13-8)15-2/h3H,1-2H3,(H3,11,12,13,14)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Interferon-induced, double-stranded RNA-activated protein kinase


(Homo sapiens)
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Weill Cornell Medical College

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay


Bioorg Med Chem Lett 21: 4108-14 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.149
BindingDB Entry DOI: 10.7270/Q2KK9C4H
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15973
PNG
(Aminopyridine-Based Inhibitor 43 | N-(6-Amino-5-cy...)
Show SMILES CCOc1cc(NC(C)=O)nc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-8-4-9(13-6(2)15)14-10(12)7(8)5-11/h4H,3H2,1-2H3,(H3,12,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15972
PNG
(Aminopyridine-Based Inhibitor 46 | N-(6-ethoxypyri...)
Show SMILES CCOc1cccc(NC(C)=O)n1
Show InChI InChI=1S/C9H12N2O2/c1-3-13-9-6-4-5-8(11-9)10-7(2)12/h4-6H,3H2,1-2H3,(H,10,11,12)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15971
PNG
(Aminopyridine-Based Inhibitor 39 | N-(5-Cyano-6-et...)
Show SMILES CCOc1nc(NC(C)=O)cc(C)c1C#N
Show InChI InChI=1S/C11H13N3O2/c1-4-16-11-9(6-12)7(2)5-10(14-11)13-8(3)15/h5H,4H2,1-3H3,(H,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15969
PNG
(Aminopyridine-Based Inhibitor 25 | N-(4-Amino-5-cy...)
Show SMILES CCCc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H14N4O/c1-3-4-10-8(6-12)9(13)5-11(15-10)14-7(2)16/h5H,3-4H2,1-2H3,(H3,13,14,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15966
PNG
(Aminopyridine-Based Inhibitor 22 | N-(4-Amino-5-cy...)
Show SMILES CCNc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C10H13N5O/c1-3-13-10-7(5-11)8(12)4-9(15-10)14-6(2)16/h4H,3H2,1-2H3,(H4,12,13,14,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM15942
PNG
((4-Amino-5-cyano-6-ethoxypyridin-2-yl)carbamic Aci...)
Show SMILES CCOc1nc(NC(=O)OC)cc(N)c1C#N
Show InChI InChI=1S/C10H12N4O3/c1-3-17-9-6(5-11)7(12)4-8(13-9)14-10(15)16-2/h4H,3H2,1-2H3,(H3,12,13,14,15)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15973
PNG
(Aminopyridine-Based Inhibitor 43 | N-(6-Amino-5-cy...)
Show SMILES CCOc1cc(NC(C)=O)nc(N)c1C#N
Show InChI InChI=1S/C10H12N4O2/c1-3-16-8-4-9(13-6(2)15)14-10(12)7(8)5-11/h4H,3H2,1-2H3,(H3,12,13,14,15)
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Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15972
PNG
(Aminopyridine-Based Inhibitor 46 | N-(6-ethoxypyri...)
Show SMILES CCOc1cccc(NC(C)=O)n1
Show InChI InChI=1S/C9H12N2O2/c1-3-13-9-6-4-5-8(11-9)10-7(2)12/h4-6H,3H2,1-2H3,(H,10,11,12)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15971
PNG
(Aminopyridine-Based Inhibitor 39 | N-(5-Cyano-6-et...)
Show SMILES CCOc1nc(NC(C)=O)cc(C)c1C#N
Show InChI InChI=1S/C11H13N3O2/c1-4-16-11-9(6-12)7(2)5-10(14-11)13-8(3)15/h5H,4H2,1-3H3,(H,13,14,15)
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Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM15969
PNG
(Aminopyridine-Based Inhibitor 25 | N-(4-Amino-5-cy...)
Show SMILES CCCc1nc(NC(C)=O)cc(N)c1C#N
Show InChI InChI=1S/C11H14N4O/c1-3-4-10-8(6-12)9(13)5-11(15-10)14-7(2)16/h5H,3-4H2,1-2H3,(H3,13,14,15,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Hanyang University

Curated by ChEMBL


Assay Description
Inhibition of JNK3 in human PBMCs assessed as decrease in LPS-induced TNFalpha mRNA level after 4 hrs by real-time reverse transcription-PCR analysis


Bioorg Med Chem 21: 2271-85 (2013)


Article DOI: 10.1016/j.bmc.2013.02.021
BindingDB Entry DOI: 10.7270/Q29W0GVC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Displayed 1 to 50 (of 95 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
3-phosphoinositide dependent protein kinase-1

(Homo sapiens (human))
BDBM50433916
JPEG
(PS653 ('1,6-dihydrodibenzo[c,d,g]indazol-6-one...)
GoogleScholar
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PC cid
PC sid
-35.0-30.1-5.025.90n/a36.9



Universitätsklinikum Frankfurt





Cell Chem Biol 23: 1193-1205 (2016)