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BDBM50352629 CHEMBL1822314

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

InChI Key: InChIKey=CNCRSTLIDKAAEX-VBFHNQMDSA-N

Data: 2 KI  2 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50352629   
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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of JNK1 using ATF2 substrate by Lineweaver-Burk analysis


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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of JNK1 using ATP by Lineweaver-Burk analysis


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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/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
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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))
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 46n/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
More data for this
Ligand-Target Pair