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Compile Data Set for Download or QSAR

Found 13 hits of ec50 data for polymerid = 1662   
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
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM60665
PNG
(BDBM50249542 | US9145414, R406 | US9212178, R406)
Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC
Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
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n/an/an/an/a 10n/an/an/an/a



Rigel, Inc.

Curated by ChEMBL


Assay Description
Inhibition of JNK1 in OVA-challenged and IgE-sensitized cells


J Med Chem 55: 3614-43 (2012)


Article DOI: 10.1021/jm201271b
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352629
PNG
(CHEMBL1822314)
Show SMILES CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:73.77,118.121,48.50,138.141,160.163,4.4,96.99,63.65,178.181,64.68,wD:40.42,107.110,129.132,77.80,56.58,149.152,57.61,169.172,(-33.39,-2.84,;-32.09,-2.03,;-30.72,-2.76,;-32.13,-.49,;-30.83,.31,;-30.84,1.85,;-32.2,2.57,;-33.52,1.77,;-32.25,4.11,;-33.62,4.83,;-33.65,6.37,;-32.34,7.18,;-35.01,7.09,;-35.02,8.63,;-33.67,9.37,;-32.35,8.59,;-33.67,10.92,;-32.31,11.68,;-32.32,13.21,;-30.98,13.98,;-30.95,15.52,;-32.28,16.28,;-29.61,16.28,;-29.61,17.82,;-28.26,18.58,;-26.94,17.79,;-26.94,16.27,;-28.28,15.5,;-25.61,18.57,;-24.2,17.94,;-23.15,19.06,;-23.92,20.39,;-23.44,21.86,;-24.45,23.02,;-25.97,22.7,;-26.45,21.24,;-25.43,20.11,;-29.47,-.41,;-28.16,.39,;-29.42,-1.95,;-28.06,-2.67,;-26.76,-1.87,;-25.41,-2.6,;-24.11,-1.79,;-25.37,-4.14,;-28.03,-4.22,;-29.33,-5.03,;-26.68,-4.95,;-26.65,-6.49,;-27.94,-7.29,;-27.89,-8.81,;-29.22,-9.63,;-26.56,-9.55,;-25.29,-7.2,;-23.99,-6.39,;-25.2,-8.74,;-23.85,-9.49,;-22.54,-8.68,;-22.6,-7.15,;-21.17,-9.42,;-23.79,-11.04,;-25.11,-11.84,;-22.43,-11.75,;-22.38,-13.29,;-23.68,-14.1,;-25.05,-13.36,;-23.63,-15.62,;-21.03,-14.02,;-19.72,-13.2,;-20.97,-15.56,;-22.05,-16.65,;-21.32,-18.02,;-19.82,-17.74,;-19.61,-16.22,;-18.24,-15.51,;-18.28,-13.98,;-16.91,-16.29,;-15.59,-15.51,;-15.61,-13.96,;-14.28,-13.18,;-14.31,-11.63,;-12.99,-10.84,;-12.96,-9.3,;-14.34,-8.56,;-11.69,-8.53,;-14.25,-16.26,;-14.23,-17.8,;-12.92,-15.47,;-11.57,-16.21,;-10.26,-15.41,;-10.27,-13.87,;-8.92,-16.17,;-7.6,-15.38,;-6.24,-16.13,;-6.22,-17.66,;-4.92,-15.34,;-3.58,-16.1,;-3.56,-17.65,;-2.21,-18.4,;-2.2,-19.93,;-.86,-20.68,;-.86,-22.22,;-2.17,-23.02,;.49,-22.98,;-2.25,-15.32,;-2.29,-13.77,;-.93,-16.1,;.4,-15.32,;.38,-13.77,;1.7,-12.99,;1.68,-11.44,;3,-10.66,;2.99,-9.12,;1.65,-8.35,;4.25,-8.34,;1.75,-16.07,;1.76,-17.61,;3.06,-15.26,;4.43,-15.97,;4.43,-17.51,;5.79,-18.26,;5.81,-19.81,;7.13,-20.6,;7.18,-22.14,;5.83,-22.94,;8.49,-22.91,;5.74,-15.18,;5.73,-13.65,;7.06,-15.97,;8.38,-15.18,;8.37,-13.65,;9.68,-12.86,;9.67,-11.32,;8.28,-10.6,;10.99,-10.52,;9.73,-15.94,;9.75,-17.47,;11.04,-15.14,;12.4,-15.88,;12.42,-17.41,;13.77,-18.16,;13.78,-19.69,;15.1,-20.47,;15.16,-22.01,;13.8,-22.83,;16.47,-22.78,;13.72,-15.08,;13.7,-13.55,;15.06,-15.83,;16.38,-15.03,;16.36,-13.5,;17.68,-12.71,;17.65,-11.16,;18.97,-10.38,;18.96,-8.84,;17.62,-8.11,;20.3,-8.06,;17.72,-15.79,;17.74,-17.32,;19.05,-15.01,;20.39,-15.76,;20.42,-17.29,;21.75,-18.04,;21.78,-19.59,;23.13,-20.34,;23.14,-21.9,;21.7,-14.98,;21.7,-13.43,;23.05,-15.73,;24.36,-14.92,;24.34,-13.38,;25.66,-12.59,;25.65,-11.05,;26.98,-10.26,;26.96,-8.74,;25.7,-15.67,;25.73,-17.2,;27.03,-14.89,;28.37,-15.64,;28.38,-17.17,;29.74,-17.92,;29.75,-19.45,;31.1,-20.2,;31.12,-21.74,;29.81,-22.52,;32.46,-22.49,;29.69,-14.85,;29.67,-13.3,;31.03,-15.6,;32.35,-14.8,;33.7,-15.55,;35.02,-14.78,;33.72,-17.09,)|
Show InChI InChI=1S/C116H198N50O27/c1-60(2)52-78(150-89(176)59-145-86(173)56-144-85(172)34-20-43-136-93(177)65-37-35-64(36-38-65)92-66-22-7-8-23-67(66)164-165-92)104(188)161-80(54-83(120)170)105(189)160-79(53-61(3)4)106(190)162-90(62(5)167)108(192)163-91(63(6)168)109(193)166-51-21-33-81(166)107(191)159-69(27-14-45-138-111(124)125)95(179)148-57-87(174)146-58-88(175)149-70(28-15-46-139-112(126)127)96(180)154-73(29-16-47-140-113(128)129)100(184)156-76(32-19-50-143-116(134)135)102(186)158-77(39-40-82(119)169)103(187)157-75(31-18-49-142-115(132)133)101(185)155-74(30-17-48-141-114(130)131)99(183)153-72(25-10-12-42-118)98(182)152-71(24-9-11-41-117)97(181)151-68(26-13-44-137-110(122)123)94(178)147-55-84(121)171/h7-8,22-23,35-38,60-63,68-81,90-91,167-168H,9-21,24-34,39-59,117-118H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,136,177)(H,144,172)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,175)(H,150,176)(H,151,181)(H,152,182)(H,153,183)(H,154,180)(H,155,185)(H,156,184)(H,157,187)(H,158,186)(H,159,191)(H,160,189)(H,161,188)(H,162,190)(H,163,192)(H,164,165)(H4,122,123,137)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)/t62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+/m0/s1
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n/an/an/an/a 2.00E+3n/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of anisomycin-induced c-JUN phosphorylation in human HEK293T cells by TR-FRET assay


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392984
PNG
(CHEMBL2152384)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H](CO)C(C)(C)C)c(=O)c2cccnc2n1-c1ccccc1 |r|
Show InChI InChI=1S/C30H31N3O5/c1-30(2,3)24(18-34)32-28(36)20-14-12-19(13-15-20)17-23-25(29(37)38-4)33(21-9-6-5-7-10-21)27-22(26(23)35)11-8-16-31-27/h5-16,24,34H,17-18H2,1-4H3,(H,32,36)/t24-/m1/s1
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n/an/an/an/a 3.30E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392990
PNG
(CHEMBL2152390)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2CC[C@H](O)CC2)c(=O)c2ccc(C)nc2n1-c1ccccc1 |r,wU:16.16,wD:19.20,(1.04,-20.36,;-.3,-19.58,;-.29,-18.04,;1.04,-17.28,;-1.62,-17.27,;-1.62,-15.72,;-.28,-14.95,;-.29,-13.41,;1.04,-12.64,;1.04,-11.1,;-.3,-10.34,;-1.63,-11.12,;-1.62,-12.65,;-.3,-8.8,;1.03,-8.02,;-1.64,-8.03,;-1.64,-6.49,;-2.98,-5.73,;-2.98,-4.19,;-1.65,-3.42,;-1.65,-1.88,;-.31,-4.19,;-.31,-5.72,;-2.97,-14.93,;-2.97,-13.39,;-4.31,-15.71,;-5.64,-14.95,;-6.97,-15.72,;-6.97,-17.26,;-8.31,-18.03,;-5.64,-18.03,;-4.31,-17.27,;-2.97,-18.04,;-2.97,-19.57,;-4.31,-20.34,;-4.32,-21.88,;-2.98,-22.65,;-1.64,-21.88,;-1.65,-20.34,)|
Show InChI InChI=1S/C31H31N3O5/c1-19-8-17-25-28(36)26(27(31(38)39-2)34(29(25)32-19)23-6-4-3-5-7-23)18-20-9-11-21(12-10-20)30(37)33-22-13-15-24(35)16-14-22/h3-12,17,22,24,35H,13-16,18H2,1-2H3,(H,33,37)/t22-,24-
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n/an/an/an/a 4.10E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392983
PNG
(CHEMBL2152383)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](O)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H33N3O5/c1-42-33(40)29-27(30(38)26-8-5-13-35-31(26)37(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(39)36-28-23-14-21-15-24(28)19-34(41,17-21)18-23/h2-13,21,23-24,28,41H,14-19H2,1H3,(H,36,39)/t21-,23-,24+,28-,34-
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n/an/an/an/a 4.10E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392985
PNG
(CHEMBL2152385)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](O)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H33N3O5/c1-42-33(40)29-27(30(38)26-8-5-13-35-31(26)37(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(39)36-28-23-14-21-15-24(28)19-34(41,17-21)18-23/h2-13,21,23-24,28,41H,14-19H2,1H3,(H,36,39)/t21-,23-,24+,28+,34-
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n/an/an/an/a 8.50E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392988
PNG
(CHEMBL2152388)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NC(C)(C)CO)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H27N3O5/c1-28(2,17-32)30-26(34)19-13-11-18(12-14-19)16-22-23(27(35)36-3)31(20-8-5-4-6-9-20)25-21(24(22)33)10-7-15-29-25/h4-15,32H,16-17H2,1-3H3,(H,30,34)
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n/an/an/an/a 9.00E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392986
PNG
(CHEMBL2152386)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NCC(C)(C)O)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H27N3O5/c1-28(2,35)17-30-26(33)19-13-11-18(12-14-19)16-22-23(27(34)36-3)31(20-8-5-4-6-9-20)25-21(24(22)32)10-7-15-29-25/h4-15,35H,16-17H2,1-3H3,(H,30,33)
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n/an/an/an/a 9.90E+3n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392982
PNG
(CHEMBL2152382)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NCCO)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33)
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n/an/an/an/a 1.01E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392987
PNG
(CHEMBL2152387)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2CC[C@H](O)CC2)c(=O)c2cccnc2n1-c1ccccc1 |r,wU:16.16,wD:19.20,(13.6,-20.56,;12.27,-19.79,;12.27,-18.25,;13.61,-17.48,;10.94,-17.47,;10.94,-15.92,;12.28,-15.15,;12.27,-13.61,;13.61,-12.85,;13.61,-11.31,;12.28,-10.54,;10.94,-11.31,;10.95,-12.85,;12.28,-9,;13.61,-8.23,;10.94,-8.23,;10.94,-6.69,;9.61,-5.93,;9.61,-4.38,;10.95,-3.61,;10.95,-2.07,;12.28,-4.39,;12.28,-5.92,;9.59,-15.13,;9.59,-13.59,;8.25,-15.91,;6.92,-15.15,;5.59,-15.92,;5.59,-17.47,;6.92,-18.24,;8.25,-17.47,;9.59,-18.24,;9.59,-19.78,;8.25,-20.54,;8.24,-22.08,;9.58,-22.86,;10.92,-22.08,;10.91,-20.55,)|
Show InChI InChI=1S/C30H29N3O5/c1-38-30(37)26-25(27(35)24-8-5-17-31-28(24)33(26)22-6-3-2-4-7-22)18-19-9-11-20(12-10-19)29(36)32-21-13-15-23(34)16-14-21/h2-12,17,21,23,34H,13-16,18H2,1H3,(H,32,36)/t21-,23-
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n/an/an/an/a 1.40E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352629
PNG
(CHEMBL1822314)
Show SMILES CC(C)C[C@@H](NC(=O)CNC(=O)CNC(=O)CCCNC(=O)c1ccc(cc1)-c1n[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O |r,wU:73.77,118.121,48.50,138.141,160.163,4.4,96.99,63.65,178.181,64.68,wD:40.42,107.110,129.132,77.80,56.58,149.152,57.61,169.172,(-33.39,-2.84,;-32.09,-2.03,;-30.72,-2.76,;-32.13,-.49,;-30.83,.31,;-30.84,1.85,;-32.2,2.57,;-33.52,1.77,;-32.25,4.11,;-33.62,4.83,;-33.65,6.37,;-32.34,7.18,;-35.01,7.09,;-35.02,8.63,;-33.67,9.37,;-32.35,8.59,;-33.67,10.92,;-32.31,11.68,;-32.32,13.21,;-30.98,13.98,;-30.95,15.52,;-32.28,16.28,;-29.61,16.28,;-29.61,17.82,;-28.26,18.58,;-26.94,17.79,;-26.94,16.27,;-28.28,15.5,;-25.61,18.57,;-24.2,17.94,;-23.15,19.06,;-23.92,20.39,;-23.44,21.86,;-24.45,23.02,;-25.97,22.7,;-26.45,21.24,;-25.43,20.11,;-29.47,-.41,;-28.16,.39,;-29.42,-1.95,;-28.06,-2.67,;-26.76,-1.87,;-25.41,-2.6,;-24.11,-1.79,;-25.37,-4.14,;-28.03,-4.22,;-29.33,-5.03,;-26.68,-4.95,;-26.65,-6.49,;-27.94,-7.29,;-27.89,-8.81,;-29.22,-9.63,;-26.56,-9.55,;-25.29,-7.2,;-23.99,-6.39,;-25.2,-8.74,;-23.85,-9.49,;-22.54,-8.68,;-22.6,-7.15,;-21.17,-9.42,;-23.79,-11.04,;-25.11,-11.84,;-22.43,-11.75,;-22.38,-13.29,;-23.68,-14.1,;-25.05,-13.36,;-23.63,-15.62,;-21.03,-14.02,;-19.72,-13.2,;-20.97,-15.56,;-22.05,-16.65,;-21.32,-18.02,;-19.82,-17.74,;-19.61,-16.22,;-18.24,-15.51,;-18.28,-13.98,;-16.91,-16.29,;-15.59,-15.51,;-15.61,-13.96,;-14.28,-13.18,;-14.31,-11.63,;-12.99,-10.84,;-12.96,-9.3,;-14.34,-8.56,;-11.69,-8.53,;-14.25,-16.26,;-14.23,-17.8,;-12.92,-15.47,;-11.57,-16.21,;-10.26,-15.41,;-10.27,-13.87,;-8.92,-16.17,;-7.6,-15.38,;-6.24,-16.13,;-6.22,-17.66,;-4.92,-15.34,;-3.58,-16.1,;-3.56,-17.65,;-2.21,-18.4,;-2.2,-19.93,;-.86,-20.68,;-.86,-22.22,;-2.17,-23.02,;.49,-22.98,;-2.25,-15.32,;-2.29,-13.77,;-.93,-16.1,;.4,-15.32,;.38,-13.77,;1.7,-12.99,;1.68,-11.44,;3,-10.66,;2.99,-9.12,;1.65,-8.35,;4.25,-8.34,;1.75,-16.07,;1.76,-17.61,;3.06,-15.26,;4.43,-15.97,;4.43,-17.51,;5.79,-18.26,;5.81,-19.81,;7.13,-20.6,;7.18,-22.14,;5.83,-22.94,;8.49,-22.91,;5.74,-15.18,;5.73,-13.65,;7.06,-15.97,;8.38,-15.18,;8.37,-13.65,;9.68,-12.86,;9.67,-11.32,;8.28,-10.6,;10.99,-10.52,;9.73,-15.94,;9.75,-17.47,;11.04,-15.14,;12.4,-15.88,;12.42,-17.41,;13.77,-18.16,;13.78,-19.69,;15.1,-20.47,;15.16,-22.01,;13.8,-22.83,;16.47,-22.78,;13.72,-15.08,;13.7,-13.55,;15.06,-15.83,;16.38,-15.03,;16.36,-13.5,;17.68,-12.71,;17.65,-11.16,;18.97,-10.38,;18.96,-8.84,;17.62,-8.11,;20.3,-8.06,;17.72,-15.79,;17.74,-17.32,;19.05,-15.01,;20.39,-15.76,;20.42,-17.29,;21.75,-18.04,;21.78,-19.59,;23.13,-20.34,;23.14,-21.9,;21.7,-14.98,;21.7,-13.43,;23.05,-15.73,;24.36,-14.92,;24.34,-13.38,;25.66,-12.59,;25.65,-11.05,;26.98,-10.26,;26.96,-8.74,;25.7,-15.67,;25.73,-17.2,;27.03,-14.89,;28.37,-15.64,;28.38,-17.17,;29.74,-17.92,;29.75,-19.45,;31.1,-20.2,;31.12,-21.74,;29.81,-22.52,;32.46,-22.49,;29.69,-14.85,;29.67,-13.3,;31.03,-15.6,;32.35,-14.8,;33.7,-15.55,;35.02,-14.78,;33.72,-17.09,)|
Show InChI InChI=1S/C116H198N50O27/c1-60(2)52-78(150-89(176)59-145-86(173)56-144-85(172)34-20-43-136-93(177)65-37-35-64(36-38-65)92-66-22-7-8-23-67(66)164-165-92)104(188)161-80(54-83(120)170)105(189)160-79(53-61(3)4)106(190)162-90(62(5)167)108(192)163-91(63(6)168)109(193)166-51-21-33-81(166)107(191)159-69(27-14-45-138-111(124)125)95(179)148-57-87(174)146-58-88(175)149-70(28-15-46-139-112(126)127)96(180)154-73(29-16-47-140-113(128)129)100(184)156-76(32-19-50-143-116(134)135)102(186)158-77(39-40-82(119)169)103(187)157-75(31-18-49-142-115(132)133)101(185)155-74(30-17-48-141-114(130)131)99(183)153-72(25-10-12-42-118)98(182)152-71(24-9-11-41-117)97(181)151-68(26-13-44-137-110(122)123)94(178)147-55-84(121)171/h7-8,22-23,35-38,60-63,68-81,90-91,167-168H,9-21,24-34,39-59,117-118H2,1-6H3,(H2,119,169)(H2,120,170)(H2,121,171)(H,136,177)(H,144,172)(H,145,173)(H,146,174)(H,147,178)(H,148,179)(H,149,175)(H,150,176)(H,151,181)(H,152,182)(H,153,183)(H,154,180)(H,155,185)(H,156,184)(H,157,187)(H,158,186)(H,159,191)(H,160,189)(H,161,188)(H,162,190)(H,163,192)(H,164,165)(H4,122,123,137)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)/t62-,63-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,90+,91+/m0/s1
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n/an/an/an/a 1.40E+4n/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha-induced c-JUN phosphorylation in mouse B16-F10 cells by TR-FRET assay


J Med Chem 54: 6206-14 (2011)


Article DOI: 10.1021/jm200479c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392989
PNG
(CHEMBL2152389)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NC2(CO)CC2)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H25N3O5/c1-36-27(35)23-22(16-18-9-11-19(12-10-18)26(34)30-28(17-32)13-14-28)24(33)21-8-5-15-29-25(21)31(23)20-6-3-2-4-7-20/h2-12,15,32H,13-14,16-17H2,1H3,(H,30,34)
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n/an/an/an/a 2.10E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392992
PNG
(CHEMBL2152392)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](N)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-
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n/an/an/an/a 2.19E+4n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1-mediated c-jun phosphorylation in TNF-alpha stimulated human HK-2 cells after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)