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Compile Data Set for Download or QSAR

Found 2100 hits of ic50 for UniProtKB: P45983   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50512318
PNG
(CHEMBL4546504)
Show SMILES C[C@@H](Oc1cc(ccc1Nc1nc(O[C@H]2CC[C@@](C)(O)CC2)c2c(Cl)c[nH]c2n1)C(=O)N(C)C)C(F)(F)F |r,wU:17.19,14.14,1.0,(59.2,-50.35,;60.54,-51.12,;61.87,-50.34,;61.86,-48.8,;60.53,-48.04,;60.52,-46.49,;61.86,-45.72,;63.19,-46.49,;63.18,-48.03,;64.52,-48.8,;65.85,-48.03,;65.85,-46.49,;67.18,-45.72,;67.18,-44.18,;65.84,-43.41,;64.51,-44.19,;63.18,-43.42,;63.17,-41.87,;62.4,-40.53,;61.63,-41.87,;64.51,-41.11,;65.84,-41.87,;68.52,-46.48,;69.98,-46,;70.45,-44.53,;70.89,-47.24,;70,-48.49,;68.53,-48.02,;67.18,-48.8,;59.19,-45.72,;59.19,-44.18,;57.86,-46.49,;56.52,-45.72,;57.86,-48.03,;60.54,-52.66,;59.21,-53.43,;61.88,-53.42,;60.53,-54.19,)|
Show InChI InChI=1S/C25H29ClF3N5O4/c1-13(25(27,28)29)37-18-11-14(22(35)34(3)4)5-6-17(18)31-23-32-20-19(16(26)12-30-20)21(33-23)38-15-7-9-24(2,36)10-8-15/h5-6,11-13,15,36H,7-10H2,1-4H3,(H2,30,31,32,33)/t13-,15-,24+/m1/s1
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n/an/a 0.0320n/an/an/an/an/an/a



Celgene Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length His-tagged JNK1 expressed in baculovirus expression system by Z'-LYTE assay

J Med Chem 62: 4401-4410 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01869
BindingDB Entry DOI: 10.7270/Q2KS6VVN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50059652
PNG
(CHEMBL3220502)
Show SMILES NC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)N2CCCC2=O)ncc1Cl
Show InChI InChI=1S/C21H19ClN6O2/c22-16-12-24-21(27-20(16)26-17-5-2-1-4-15(17)19(23)30)25-13-7-9-14(10-8-13)28-11-3-6-18(28)29/h1-2,4-5,7-10,12H,3,6,11H2,(H2,23,30)(H2,24,25,26,27)
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n/an/a 0.240n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352631
PNG
(CHEMBL1822313)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12 |r|
Show InChI InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK1 using ATF2 substrate by TR-FRET assay

J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50059665
PNG
(CHEMBL3393600)
Show SMILES COc1ccc(CC(=O)Nc2cc3cc(ccc3cn2)-c2cnn(C)c2)cc1
Show InChI InChI=1S/C22H20N4O2/c1-26-14-19(13-24-26)16-5-6-17-12-23-21(11-18(17)10-16)25-22(27)9-15-3-7-20(28-2)8-4-15/h3-8,10-14H,9H2,1-2H3,(H,23,25,27)
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n/an/a 0.800n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352631
PNG
(CHEMBL1822313)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12 |r|
Show InChI InChI=1S/C50H74N16O12/c1-26(2)22-34(61-47(76)40(27(3)67)63-48(77)41(28(4)68)62-46(75)36-13-8-21-66(36)49(78)32(51)11-7-18-57-50(53)54)45(74)60-35(23-37(52)69)44(73)59-25-39(71)58-24-38(70)55-19-9-20-56-43(72)30-16-14-29(15-17-30)42-31-10-5-6-12-33(31)64-65-42/h5-6,10,12,14-17,26-28,32,34-36,40-41,67-68H,7-9,11,13,18-25,51H2,1-4H3,(H2,52,69)(H,55,70)(H,56,72)(H,58,71)(H,59,73)(H,60,74)(H,61,76)(H,62,75)(H,63,77)(H,64,65)(H4,53,54,57)/t27-,28-,32+,34+,35+,36+,40+,41+/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Displacement of biotin-RPKRPTTLNLF from GST tagged JNK1 using ATF2 substrate by dissociation enhanced lanthanide fluoro-immuno assay

J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
BindingDB Entry DOI: 10.7270/Q2668DMM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352621
PNG
(CHEMBL1822152)
Show SMILES Brc1csc(NC(=O)Cn2c3cc(ccc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-5-10(6-20)1-2-11(13)3-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50059649
PNG
(CHEMBL3220493)
Show SMILES NC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C21H21ClN6O2/c22-17-13-24-21(27-20(17)26-18-4-2-1-3-16(18)19(23)29)25-14-5-7-15(8-6-14)28-9-11-30-12-10-28/h1-8,13H,9-12H2,(H2,23,29)(H2,24,25,26,27)
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n/an/a 1n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352624
PNG
(CHEMBL1822305 | US9796706, Compound 139)
Show SMILES Cn1cnc(n1)-c1c(Br)csc1NC(=O)CN1C(=O)CCc2ncccc12
Show InChI InChI=1S/C17H15BrN6O2S/c1-23-9-20-16(22-23)15-10(18)8-27-17(15)21-13(25)7-24-12-3-2-6-19-11(12)4-5-14(24)26/h2-3,6,8-9H,4-5,7H2,1H3,(H,21,25)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM100437
PNG
(US8501732, I-1)
Show SMILES Clc1ccc2c(c1)n(-c1ccccc1)c(-c1ncco1)c(CNC(=O)c1ccn(Cc3ccccc3)c(=O)c1)c2=O
Show InChI InChI=1S/C32H23ClN4O4/c33-23-11-12-25-27(18-23)37(24-9-5-2-6-10-24)29(32-34-14-16-41-32)26(30(25)39)19-35-31(40)22-13-15-36(28(38)17-22)20-21-7-3-1-4-8-21/h1-18H,19-20H2,(H,35,40)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.

US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352620
PNG
(CHEMBL1822151)
Show SMILES Brc1csc(NC(=O)Cn2c3ccc(cc3ccc2=O)C#N)c1-c1nnc[nH]1
Show InChI InChI=1S/C18H11BrN6O2S/c19-12-8-28-18(16(12)17-21-9-22-24-17)23-14(26)7-25-13-3-1-10(6-20)5-11(13)2-4-15(25)27/h1-5,8-9H,7H2,(H,23,26)(H,21,22,24)
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578360
PNG
(CHEMBL4849353)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CCCC[C@H](O)C2)n1 |r,wU:5.8,18.18,23.24,wD:2.1,(62.95,-4.56,;64.29,-3.79,;65.62,-4.57,;65.61,-6.11,;66.95,-6.89,;68.27,-6.12,;68.28,-4.58,;66.96,-3.81,;69.61,-6.89,;70.94,-6.12,;70.94,-4.57,;72.27,-3.8,;73.61,-4.57,;74.94,-3.79,;76.27,-4.55,;74.93,-2.25,;73.62,-6.11,;74.95,-6.87,;74.96,-8.41,;73.53,-9.12,;73.24,-10.59,;74.17,-11.79,;75.64,-11.83,;76.67,-10.59,;78.16,-10.97,;76.35,-9.09,;72.27,-6.89,)|
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TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86633
PNG
(JNK-IN-8)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)c(C)c1
Show InChI InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+
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n/an/a 1n/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr

J Med Chem 60: 839-885 (2017)


Article DOI: 10.1021/acs.jmedchem.6b00788
BindingDB Entry DOI: 10.7270/Q2JW8H9T
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578357
PNG
(CHEMBL4856984)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@](C)(O)C2)n1 |r,wU:5.8,18.18,wD:22.23,2.1,(1.13,-3.13,;2.47,-2.37,;3.8,-3.14,;3.79,-4.69,;5.12,-5.47,;6.45,-4.69,;6.46,-3.15,;5.13,-2.38,;7.78,-5.46,;9.12,-4.69,;9.12,-3.15,;10.45,-2.38,;11.79,-3.14,;13.11,-2.37,;14.45,-3.13,;13.11,-.83,;11.79,-4.69,;13.13,-5.45,;13.14,-6.99,;11.81,-7.76,;11.81,-9.29,;13.15,-10.06,;14.47,-9.29,;15.24,-10.62,;16.01,-9.29,;14.48,-7.75,;10.45,-5.47,)|
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TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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n/an/a 1.30n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr incubation

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 8


(Homo sapiens (Human))		BDBM86636
PNG
(JNK-IN-11)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)/b15-9+
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n/an/a 1.34n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.5n/an/an/an/an/an/a



Eberhard Karls Universit£t T£bingen

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr incubation

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 8


(Homo sapiens (Human))		BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild-type human full length JNK1 (M1 to Q384 residues) expressed in mammalian expression system by Kinomescan method

Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00378
BindingDB Entry DOI: 10.7270/Q2N01B75
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01947
BindingDB Entry DOI: 10.7270/Q2CV4NSB
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86632
PNG
(JNK-IN-7)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C28H27N7O2/c1-35(2)17-5-9-26(36)31-24-8-3-6-20(18-24)27(37)32-22-10-12-23(13-11-22)33-28-30-16-14-25(34-28)21-7-4-15-29-19-21/h3-16,18-19H,17H2,1-2H3,(H,31,36)(H,32,37)(H,30,33,34)/b9-5+
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n/an/a 1.54n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578367
PNG
(CHEMBL4864618)
Show SMILES NC(=O)c1cnc(N[C@H]2CC[C@@H](CC2)OCC(F)(F)F)nc1N[C@@H]1CCC[C@H](O)C1 |r,wU:8.7,23.24,27.29,wD:11.14,(79.91,-33.17,;78.57,-32.41,;78.56,-30.87,;77.24,-33.18,;75.9,-32.42,;74.57,-33.19,;74.57,-34.73,;73.24,-35.5,;71.9,-34.73,;70.58,-35.51,;69.24,-34.73,;69.25,-33.18,;70.59,-32.42,;71.91,-33.19,;67.92,-32.41,;66.58,-33.17,;65.25,-32.4,;65.26,-30.86,;63.91,-33.16,;63.91,-31.62,;75.91,-35.5,;77.25,-34.73,;78.58,-35.49,;78.59,-37.03,;77.26,-37.8,;77.27,-39.33,;78.6,-40.1,;79.93,-39.33,;81.26,-40.09,;79.93,-37.79,)|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578347
PNG
(CHEMBL4853125)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@@H](O)C2)n1 |r,wU:5.8,18.18,wD:2.1,22.23,(41.41,-23.69,;42.75,-22.93,;44.08,-23.7,;44.07,-25.24,;45.41,-26.02,;46.73,-25.25,;46.74,-23.71,;45.42,-22.94,;48.07,-26.02,;49.4,-25.25,;49.4,-23.71,;50.73,-22.94,;52.07,-23.7,;53.4,-22.92,;54.73,-23.69,;53.39,-21.38,;52.08,-25.24,;53.41,-26.01,;53.42,-27.55,;52.09,-28.32,;52.09,-29.85,;53.43,-30.62,;54.76,-29.85,;56.1,-30.62,;54.76,-28.3,;50.73,-26.02,)|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578358
PNG
(CHEMBL4878370)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CC[C@@H](C)[C@H](O)C2)n1 |r,wU:5.8,18.18,23.24,wD:2.1,21.22,(19.9,-4.09,;21.24,-3.32,;22.57,-4.1,;22.57,-5.64,;23.9,-6.42,;25.23,-5.65,;25.24,-4.11,;23.91,-3.34,;26.56,-6.42,;27.89,-5.65,;27.9,-4.11,;29.22,-3.34,;30.56,-4.1,;31.89,-3.32,;33.23,-4.09,;31.88,-1.78,;30.57,-5.64,;31.91,-6.41,;31.91,-7.95,;30.58,-8.72,;30.59,-10.25,;31.92,-11.02,;31.92,-12.56,;33.25,-10.24,;34.58,-11.01,;33.25,-8.7,;29.23,-6.42,)|
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352615
PNG
(CHEMBL1822146)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1
Show InChI InChI=1S/C18H11BrF3N5O2S/c19-11-7-30-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26)
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n/an/a 2n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352618
PNG
(CHEMBL1822149)
Show SMILES FC(F)(F)Oc1ccc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccc2c1
Show InChI InChI=1S/C18H11BrF3N5O3S/c19-11-7-31-17(15(11)16-23-8-24-26-16)25-13(28)6-27-12-3-2-10(30-18(20,21)22)5-9(12)1-4-14(27)29/h1-5,7-8H,6H2,(H,25,28)(H,23,24,26)
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n/an/a 2n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102578
PNG
(US8536172, I-27)
Show SMILES OC[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:5.8,wD:2.1,(-5.68,-4.22,;-7.01,-3.45,;-7.01,-1.91,;-5.68,-1.14,;-5.68,.4,;-7.01,1.17,;-8.34,.4,;-8.34,-1.14,;-7.01,2.71,;-5.68,3.48,;-5.68,5.02,;-4.34,5.79,;-3.01,5.02,;-3.01,3.48,;-4.34,2.71,;-1.68,2.71,;-.21,3.18,;.69,1.94,;-.21,.69,;.11,-.82,;-1.04,-1.85,;-2.5,-1.37,;-2.82,.13,;-1.68,1.17,;1.6,-1.22,;2,-2.7,;3.48,-3.1,;4.57,-2.01,;4.17,-.53,;2.69,-.13,;6.06,-2.41,;7.15,-1.32,;6.46,-3.9,;7.95,-4.3,;8.34,-5.79,)|
Show InChI InChI=1S/C26H31N7O2/c27-11-8-25(35)32-16-14-31(15-17-32)22-2-1-3-23-21(22)10-13-33(23)24-9-12-28-26(30-24)29-20-6-4-19(18-34)5-7-20/h1-3,9-10,12-13,19-20,34H,4-8,14-18H2,(H,28,29,30)/t19-,20-
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n/an/a 2n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352628
PNG
(CHEMBL1822309 | US9796706, Compound 136)
Show SMILES FC(F)(F)c1ccc2n(CC(=O)Nc3scc(C#N)c3-c3cscn3)c(=O)ccc2c1
Show InChI InChI=1S/C20H11F3N4O2S2/c21-20(22,23)13-2-3-15-11(5-13)1-4-17(29)27(15)7-16(28)26-19-18(12(6-24)8-31-19)14-9-30-10-25-14/h1-5,8-10H,7H2,(H,26,28)
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n/an/a 2n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM16016
PNG
(CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...)
Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1
Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
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n/an/a 2n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1

Bioorg Med Chem Lett 17: 495-500 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.013
BindingDB Entry DOI: 10.7270/Q2JQ10NQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM86630
PNG
(JNK-IN-5)
Show SMILES C=CC(=O)Nc1cccc(c1)C(=O)Nc1ccc(Nc2nccc(n2)-c2cccnc2)cc1
Show InChI InChI=1S/C25H20N6O2/c1-2-23(32)28-21-7-3-5-17(15-21)24(33)29-19-8-10-20(11-9-19)30-25-27-14-12-22(31-25)18-6-4-13-26-16-18/h2-16H,1H2,(H,28,32)(H,29,33)(H,27,30,31)
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n/an/a 2.11n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102593
PNG
(US8536172, I-42)
Show SMILES CS(=O)(=O)C[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N |r,wU:8.11,wD:5.4,(-8.37,-5.78,;-8.37,-4.24,;-9.7,-3.46,;-9.7,-5.01,;-7.03,-3.47,;-7.03,-1.93,;-5.7,-1.16,;-5.7,.38,;-7.03,1.15,;-8.37,.38,;-8.37,-1.16,;-7.03,2.69,;-5.7,3.46,;-5.7,5,;-4.37,5.78,;-3.03,5,;-3.03,3.46,;-4.37,2.69,;-1.7,2.69,;-.23,3.17,;.67,1.92,;-.23,.68,;.09,-.83,;-1.06,-1.86,;-2.52,-1.38,;-2.84,.12,;-1.7,1.15,;1.57,-1.23,;1.97,-2.71,;3.46,-3.11,;4.55,-2.02,;4.15,-.54,;2.66,-.14,;6.04,-2.42,;6.43,-3.91,;7.12,-1.33,;8.61,-1.73,;9.7,-.64,)|
Show InChI InChI=1S/C27H33N7O3S/c1-38(36,37)19-20-5-7-21(8-6-20)30-27-29-13-10-25(31-27)34-14-11-22-23(3-2-4-24(22)34)32-15-17-33(18-16-32)26(35)9-12-28/h2-4,10-11,13-14,20-21H,5-9,15-19H2,1H3,(H,29,30,31)/t20-,21-
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n/an/a 2.40n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578346
PNG
(CHEMBL4847078)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@H](O)C2)n1 |r,wU:5.8,18.18,22.23,wD:2.1,(21,-22.65,;22.34,-21.88,;23.67,-22.66,;23.66,-24.2,;25,-24.98,;26.32,-24.21,;26.33,-22.67,;25.01,-21.9,;27.66,-24.98,;28.99,-24.21,;28.99,-22.66,;30.32,-21.89,;31.66,-22.66,;32.99,-21.88,;34.32,-22.64,;32.98,-20.34,;31.67,-24.2,;33,-24.96,;33.01,-26.5,;31.68,-27.27,;31.68,-28.81,;33.02,-29.58,;34.35,-28.8,;35.68,-29.57,;34.35,-27.26,;30.32,-24.98,)|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102557
PNG
(US8536172, I-6)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-6.41,-5.01,;-5.08,-4.24,;-5.08,-5.78,;-3.75,-3.47,;-6.41,-3.47,;-6.41,-1.93,;-5.08,-1.16,;-5.08,.38,;-6.41,1.15,;-7.75,.38,;-7.75,-1.16,;-6.41,2.69,;-5.08,3.46,;-5.08,5,;-3.75,5.78,;-2.41,5,;-2.41,3.46,;-3.75,2.69,;-1.08,2.69,;.39,3.17,;1.29,1.92,;.39,.68,;.71,-.83,;-.44,-1.86,;-1.9,-1.38,;-2.22,.12,;-1.08,1.15,;2.19,-1.23,;2.59,-2.71,;4.08,-3.11,;5.17,-2.02,;4.77,-.54,;3.28,-.14,;6.66,-2.42,;5.57,-3.51,;7.75,-1.33,;7.06,-3.91,)|
Show InChI InChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)/t18-,19-
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n/an/a 3n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102563
PNG
(US8536172, I-12)
Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(5.57,-4.44,;6.66,-3.35,;7.75,-2.27,;7.06,-4.84,;5.17,-2.96,;4.08,-4.04,;2.59,-3.65,;2.19,-2.16,;3.28,-1.07,;4.77,-1.47,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;-2.41,2.53,;-2.41,4.07,;-3.75,4.84,;-5.08,4.07,;-5.08,2.53,;-6.41,1.76,;-6.41,.22,;-5.08,-.55,;-5.08,-2.09,;-6.41,-2.86,;-6.41,-4.4,;-7.75,-2.09,;-7.75,-.55,;-3.75,1.76,)|
Show InChI InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr...

Bioorg Med Chem Lett 23: 3565-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102557
PNG
(US8536172, I-6)
Show SMILES CS(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:8.11,wD:5.4,(-6.41,-5.01,;-5.08,-4.24,;-5.08,-5.78,;-3.75,-3.47,;-6.41,-3.47,;-6.41,-1.93,;-5.08,-1.16,;-5.08,.38,;-6.41,1.15,;-7.75,.38,;-7.75,-1.16,;-6.41,2.69,;-5.08,3.46,;-5.08,5,;-3.75,5.78,;-2.41,5,;-2.41,3.46,;-3.75,2.69,;-1.08,2.69,;.39,3.17,;1.29,1.92,;.39,.68,;.71,-.83,;-.44,-1.86,;-1.9,-1.38,;-2.22,.12,;-1.08,1.15,;2.19,-1.23,;2.59,-2.71,;4.08,-3.11,;5.17,-2.02,;4.77,-.54,;3.28,-.14,;6.66,-2.42,;5.57,-3.51,;7.75,-1.33,;7.06,-3.91,)|
Show InChI InChI=1S/C25H34N6O4S2/c1-36(32,33)20-11-15-30(16-12-20)22-4-3-5-23-21(22)13-17-31(23)24-10-14-26-25(28-24)27-18-6-8-19(9-7-18)29-37(2,34)35/h3-5,10,13-14,17-20,29H,6-9,11-12,15-16H2,1-2H3,(H,26,27,28)/t18-,19-
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of human JNK1alpha1 using GST-tagged ATF2 as substrate preincubated for 10 mins prior to substrate addition measured after 30 mins by micr...

Bioorg Med Chem Lett 23: 3565-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.029
BindingDB Entry DOI: 10.7270/Q2MG7SF1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578346
PNG
(CHEMBL4847078)
Show SMILES CO[C@H]1CC[C@@H](CC1)Nc1ncc(C(N)=O)c(N[C@@H]2CCC[C@H](O)C2)n1 |r,wU:5.8,18.18,22.23,wD:2.1,(21,-22.65,;22.34,-21.88,;23.67,-22.66,;23.66,-24.2,;25,-24.98,;26.32,-24.21,;26.33,-22.67,;25.01,-21.9,;27.66,-24.98,;28.99,-24.21,;28.99,-22.66,;30.32,-21.89,;31.66,-22.66,;32.99,-21.88,;34.32,-22.64,;32.98,-20.34,;31.67,-24.2,;33,-24.96,;33.01,-26.5,;31.68,-27.27,;31.68,-28.81,;33.02,-29.58,;34.35,-28.8,;35.68,-29.57,;34.35,-27.26,;30.32,-24.98,)|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578365
PNG
(CHEMBL4853525)
Show SMILES NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1N[C@@H]1CCC[C@H](O)C1 |r,wU:8.7,18.19,22.24,wD:11.11,(15.33,-30.3,;13.99,-29.54,;13.99,-28,;12.66,-30.32,;11.33,-29.55,;10,-30.32,;10,-31.87,;8.66,-32.64,;7.33,-31.87,;6,-32.64,;4.67,-31.86,;4.67,-30.32,;3.34,-29.54,;6.01,-29.56,;7.34,-30.33,;11.33,-32.64,;12.67,-31.86,;14.01,-32.62,;14.02,-34.16,;12.69,-34.93,;12.69,-36.47,;14.02,-37.24,;15.35,-36.46,;16.69,-37.23,;15.36,-34.92,)|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50578366
PNG
(CHEMBL4845965)
Show SMILES NC(=O)c1cnc(N[C@H]2CC[C@@H](CC2)OC(F)F)nc1N[C@@H]1CCC[C@H](O)C1 |r,wU:8.7,21.22,25.27,wD:11.14,(57.85,-32.36,;56.51,-31.59,;56.51,-30.05,;55.18,-32.37,;53.85,-31.61,;52.52,-32.38,;52.52,-33.92,;51.18,-34.69,;49.85,-33.92,;48.52,-34.69,;47.19,-33.91,;47.19,-32.37,;48.53,-31.61,;49.86,-32.38,;45.86,-31.6,;44.53,-32.36,;43.2,-31.58,;44.52,-33.9,;53.85,-34.69,;55.19,-33.91,;56.53,-34.68,;56.54,-36.22,;55.21,-36.99,;55.21,-38.52,;56.54,-39.29,;57.87,-38.51,;59.21,-39.28,;57.88,-36.97,)|
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TBA

Assay Description
Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluores...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01716
BindingDB Entry DOI: 10.7270/Q22Z19CX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102565
PNG
(US8536172, I-14)
Show SMILES CC(C)(O)[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:7.10,wD:4.3,(-7.75,-5.01,;-6.41,-4.24,;-5.08,-3.47,;-5.08,-5.01,;-6.41,-2.7,;-5.08,-1.93,;-5.08,-.39,;-6.41,.38,;-7.75,-.39,;-7.75,-1.93,;-6.41,1.92,;-5.08,2.69,;-5.08,4.23,;-3.75,5.01,;-2.41,4.23,;-2.41,2.69,;-3.75,1.92,;-1.08,1.92,;.39,2.4,;1.29,1.15,;.39,-.09,;.71,-1.6,;-.44,-2.63,;-1.9,-2.15,;-2.22,-.65,;-1.08,.38,;2.19,-2,;2.59,-3.48,;4.08,-3.88,;5.17,-2.79,;4.77,-1.31,;3.28,-.91,;6.66,-3.19,;5.57,-4.28,;7.75,-2.1,;7.06,-4.68,)|
Show InChI InChI=1S/C27H37N5O3S/c1-27(2,33)19-7-9-20(10-8-19)29-26-28-15-11-25(30-26)32-18-14-22-23(5-4-6-24(22)32)31-16-12-21(13-17-31)36(3,34)35/h4-6,11,14-15,18-21,33H,7-10,12-13,16-17H2,1-3H3,(H,28,29,30)/t19-,20-
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n/an/a 3n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50059650
PNG
(CHEMBL3220495)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1)N1CCOCC1
Show InChI InChI=1S/C22H23ClN6O3/c1-31-19-12-14(29-8-10-32-11-9-29)6-7-18(19)27-22-25-13-16(23)21(28-22)26-17-5-3-2-4-15(17)20(24)30/h2-7,12-13H,8-11H2,1H3,(H2,24,30)(H2,25,26,27,28)
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n/an/a 3n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352614
PNG
(CHEMBL1822145)
Show SMILES Fc1cc2ccc(=O)n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c2cc1F
Show InChI InChI=1S/C17H10BrF2N5O2S/c18-9-6-28-17(15(9)16-21-7-22-24-16)23-13(26)5-25-12-4-11(20)10(19)3-8(12)1-2-14(25)27/h1-4,6-7H,5H2,(H,23,26)(H,21,22,24)
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Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352613
PNG
(CHEMBL1822144)
Show SMILES FC(F)(F)c1cc2n(CC(=O)Nc3scc(Br)c3-c3nnc[nH]3)c(=O)ccn2n1
Show InChI InChI=1S/C15H9BrF3N7O2S/c16-7-5-29-14(12(7)13-20-6-21-23-13)22-9(27)4-25-10-3-8(15(17,18)19)24-26(10)2-1-11(25)28/h1-3,5-6H,4H2,(H,22,27)(H,20,21,23)
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n/an/a 3n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102563
PNG
(US8536172, I-12)
Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@H](O)CC2)n1 |r,wU:25.27,wD:28.31,(5.57,-4.44,;6.66,-3.35,;7.75,-2.27,;7.06,-4.84,;5.17,-2.96,;4.08,-4.04,;2.59,-3.65,;2.19,-2.16,;3.28,-1.07,;4.77,-1.47,;.71,-1.76,;-.44,-2.79,;-1.9,-2.31,;-2.22,-.81,;-1.08,.22,;-1.08,1.76,;.39,2.24,;1.29,.99,;.39,-.25,;-2.41,2.53,;-2.41,4.07,;-3.75,4.84,;-5.08,4.07,;-5.08,2.53,;-6.41,1.76,;-6.41,.22,;-5.08,-.55,;-5.08,-2.09,;-6.41,-2.86,;-6.41,-4.4,;-7.75,-2.09,;-7.75,-.55,;-3.75,1.76,)|
Show InChI InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
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n/an/a 3.10n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50373218
PNG
(CHEMBL260429)
Show SMILES COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C31H23BrN2O7S/c1-41-31(38)28-27(20-5-3-2-4-6-20)26-17-22(32)11-16-25(26)29(35)34(28)18-19-7-12-23(13-8-19)33-42(39,40)24-14-9-21(10-15-24)30(36)37/h2-17,33H,18H2,1H3,(H,36,37)
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n/an/a 3.30n/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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102602
PNG
(US8536172, I-51)
Show SMILES CS(=O)(=O)C1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)C(=O)N2CCn3c(C2)nnc3C(F)(F)F)n1 |r,wU:25.27,wD:28.34,(8.29,12.12,;7.2,11.03,;6.11,12.12,;8.29,9.94,;6.11,9.94,;6.51,8.46,;5.42,7.37,;3.93,7.77,;3.53,9.25,;4.62,10.34,;2.84,6.68,;3.47,5.27,;2.56,4.03,;1.03,4.19,;.4,5.59,;-1.06,6.07,;-1.06,7.61,;.4,8.08,;1.31,6.84,;-2.15,4.98,;-3.64,5.38,;-4.73,4.29,;-4.33,2.8,;-2.84,2.4,;-2.44,.92,;-3.53,-.17,;-3.13,-1.66,;-4.22,-2.75,;-5.71,-2.35,;-6.11,-.86,;-5.02,.23,;-6.8,-3.44,;-8.29,-3.04,;-6.4,-4.93,;-7.65,-5.83,;-7.48,-7.36,;-6.08,-7.99,;-4.83,-7.09,;-4.99,-5.55,;-3.59,-7.99,;-4.06,-9.46,;-5.6,-9.46,;-6.37,-10.79,;-5.6,-12.12,;-7.91,-10.79,;-7.14,-9.46,;-1.75,3.49,)|
Show InChI InChI=1S/C31H36F3N9O3S/c1-47(45,46)22-10-14-40(15-11-22)24-3-2-4-25-23(24)12-16-42(25)26-9-13-35-30(37-26)36-21-7-5-20(6-8-21)28(44)41-17-18-43-27(19-41)38-39-29(43)31(32,33)34/h2-4,9,12-13,16,20-22H,5-8,10-11,14-15,17-19H2,1H3,(H,35,36,37)/t20-,21-
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n/an/a 3.60n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102573
PNG
(US8536172, I-22)
Show SMILES CC(C)(C)OC(=O)NCC(=O)N1CCN(CC1)c1cccc2n(ccc12)-c1ccnc(N[C@H]2CC[C@@H](CC2)NS(C)(=O)=O)n1 |r,wU:32.34,wD:35.41,(10.7,-6.58,;9.21,-6.18,;8.12,-7.27,;9.61,-4.7,;8.81,-4.7,;7.32,-4.3,;6.24,-5.39,;6.93,-2.81,;5.44,-2.41,;5.04,-.92,;6.13,.17,;3.55,-.53,;2.46,-1.61,;.98,-1.22,;.58,.27,;1.67,1.36,;3.15,.96,;-.91,.67,;-2.06,-.36,;-3.52,.12,;-3.84,1.62,;-2.7,2.65,;-2.7,4.19,;-1.23,4.67,;-.33,3.42,;-1.23,2.18,;-4.03,4.96,;-4.03,6.5,;-5.36,7.27,;-6.7,6.5,;-6.7,4.96,;-8.03,4.19,;-8.03,2.65,;-6.7,1.88,;-6.7,.34,;-8.03,-.43,;-9.36,.34,;-9.36,1.88,;-8.03,-1.97,;-9.36,-2.74,;-10.7,-1.97,;-9.36,-4.28,;-8.03,-3.51,;-5.36,4.19,)|
Show InChI InChI=1S/C30H42N8O5S/c1-30(2,3)43-29(40)32-20-27(39)37-18-16-36(17-19-37)24-6-5-7-25-23(24)13-15-38(25)26-12-14-31-28(34-26)33-21-8-10-22(11-9-21)35-44(4,41)42/h5-7,12-15,21-22,35H,8-11,16-20H2,1-4H3,(H,32,40)(H,31,33,34)/t21-,22-
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n/an/a 3.60n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102566
PNG
(US8536172, I-15)
Show SMILES CN(C)S(=O)(=O)N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCC(CC1)S(C)(=O)=O |r,wU:10.13,wD:7.6,(-2.21,-4.72,;-3.75,-4.72,;-2.98,-6.06,;-5.08,-3.95,;-5.08,-5.49,;-3.75,-3.18,;-6.41,-3.18,;-6.41,-1.64,;-5.08,-.87,;-5.08,.67,;-6.41,1.44,;-7.75,.67,;-7.75,-.87,;-6.41,2.98,;-5.08,3.75,;-5.08,5.29,;-3.75,6.06,;-2.41,5.29,;-2.41,3.75,;-3.75,2.98,;-1.08,2.98,;.39,3.45,;1.29,2.21,;.39,.96,;.71,-.55,;-.44,-1.58,;-1.9,-1.1,;-2.22,.41,;-1.08,1.44,;2.19,-.94,;2.59,-2.43,;4.08,-2.83,;5.17,-1.74,;4.77,-.25,;3.28,.15,;6.66,-2.14,;5.57,-3.23,;7.75,-1.05,;7.06,-3.63,)|
Show InChI InChI=1S/C26H37N7O4S2/c1-31(2)39(36,37)30-20-9-7-19(8-10-20)28-26-27-15-11-25(29-26)33-18-14-22-23(5-4-6-24(22)33)32-16-12-21(13-17-32)38(3,34)35/h4-6,11,14-15,18-21,30H,7-10,12-13,16-17H2,1-3H3,(H,27,28,29)/t19-,20-
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n/an/a 3.60n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM102577
PNG
(US8536172, I-26)
Show SMILES CN(C)CCN([C@H]1CC[C@@H](CC1)Nc1nccc(n1)-n1ccc2c(cccc12)N1CCN(CC1)C(=O)CC#N)S(C)(=O)=O |r,wU:9.12,wD:6.5,(-3.01,-6.51,;-3.41,-5.02,;-2.32,-3.93,;-4.9,-4.62,;-5.3,-3.13,;-6.78,-2.73,;-6.78,-1.19,;-5.45,-.42,;-5.45,1.12,;-6.78,1.89,;-8.12,1.12,;-8.12,-.42,;-6.78,3.43,;-5.45,4.2,;-5.45,5.74,;-4.12,6.51,;-2.78,5.74,;-2.78,4.2,;-4.12,3.43,;-1.45,3.43,;.01,3.9,;.92,2.66,;.01,1.41,;.33,-.1,;-.81,-1.13,;-2.27,-.65,;-2.59,.86,;-1.45,1.89,;1.82,-.49,;2.22,-1.98,;3.71,-2.38,;4.8,-1.29,;4.4,.2,;2.91,.59,;6.28,-1.69,;7.37,-.6,;6.68,-3.18,;8.17,-3.58,;9.66,-3.98,;-8.12,-3.5,;-8.12,-5.04,;-9.66,-3.5,;-8.12,-1.96,)|
Show InChI InChI=1S/C30H41N9O3S/c1-35(2)17-22-39(43(3,41)42)24-9-7-23(8-10-24)33-30-32-15-12-28(34-30)38-16-13-25-26(5-4-6-27(25)38)36-18-20-37(21-19-36)29(40)11-14-31/h4-6,12-13,15-16,23-24H,7-11,17-22H2,1-3H3,(H,32,33,34)/t23-,24-
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n/an/a 3.70n/an/an/an/a7.5n/a



Roche Palo Alto LLC

US Patent


Assay Description
JNK activity was measured by phosphorylation of GST-ATF2 (19-96) with [gamma-33P] ATP.

US Patent US8536172 (2013)


BindingDB Entry DOI: 10.7270/Q23N222K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM100550
PNG
(US8501732, I-110)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)-c2cnco2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C28H20ClN3O5/c1-36-28(35)25-22(14-31-27(34)18-9-7-17(8-10-18)24-15-30-16-37-24)26(33)21-12-11-19(29)13-23(21)32(25)20-5-3-2-4-6-20/h2-13,15-16H,14H2,1H3,(H,31,34)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.

US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM100549
PNG
(US8501732, I-109)
Show SMILES COC(=O)c1c(CNC(=O)c2ccc(cc2)S(C)(=O)=O)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C26H21ClN2O6S/c1-35-26(32)23-21(15-28-25(31)16-8-11-19(12-9-16)36(2,33)34)24(30)20-13-10-17(27)14-22(20)29(23)18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,28,31)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.

US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM100445
PNG
(US8501732, I-9)
Show SMILES O=C(NCc1c(-c2ncco2)n(-c2ccccc2)c2ncccc2c1=O)c1ccn(Cc2ccccc2)c(=O)c1
Show InChI InChI=1S/C31H23N5O4/c37-26-18-22(13-16-35(26)20-21-8-3-1-4-9-21)30(39)34-19-25-27(31-33-15-17-40-31)36(23-10-5-2-6-11-23)29-24(28(25)38)12-7-14-32-29/h1-18H,19-20H2,(H,34,39)
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
In vitro JNK1 assay.

US Patent US8501732 (2013)


BindingDB Entry DOI: 10.7270/Q2RF5SP9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))		BDBM50352609
PNG
(CHEMBL1822140)
Show SMILES Brc1csc(NC(=O)Cn2c3ccncc3ccc2=O)c1-c1nnc[nH]1
Show InChI InChI=1S/C16H11BrN6O2S/c17-10-7-26-16(14(10)15-19-8-20-22-15)21-12(24)6-23-11-3-4-18-5-9(11)1-2-13(23)25/h1-5,7-8H,6H2,(H,21,24)(H,19,20,22)
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PubMed
n/an/a 4n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated for 15 mins measured after 60 mins by TR-FRET assay

Bioorg Med Chem Lett 21: 5521-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.100
BindingDB Entry DOI: 10.7270/Q29Z959K
More data for this
Ligand-Target Pair
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