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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'c-Jun N-terminal kinase, JNK' and Ligand = 'BDBM50352630'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50352630
PNG
(CHEMBL1822310)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#8])-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@H](-[#7]-[#6](-[#6])=O)-[#6@@H](-[#6])-[#8])-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@H](-[#6@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@H](-[#6@H](-[#6])-[#8])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H]-1-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Show InChI InChI=1S/C170H295N69O43/c1-85(2)78-108(225-142(264)110(80-92-34-12-11-13-35-92)228-150(272)115-49-29-73-235(115)158(280)107(56-59-122(175)247)224-152(274)126(87(5)6)231-151(273)118-52-30-74-236(118)156(278)105(46-26-70-206-169(194)195)222-146(268)113(84-240)230-140(262)103(55-58-121(174)246)218-144(266)112(82-125(250)251)229-153(275)127(88(7)241)209-91(10)244)141(263)227-111(81-123(176)248)143(265)226-109(79-86(3)4)145(267)232-128(89(8)242)154(276)233-129(90(9)243)160(282)238-76-32-51-117(238)148(270)220-101(44-24-68-204-167(190)191)138(260)221-104(45-25-69-205-168(192)193)155(277)234-72-28-48-114(234)149(271)223-106(47-27-71-207-170(196)197)157(279)239-77-33-53-119(239)159(281)237-75-31-50-116(237)147(269)219-100(43-23-67-203-166(188)189)137(259)215-97(40-20-64-200-163(182)183)134(256)214-99(42-22-66-202-165(186)187)136(258)217-102(54-57-120(173)245)139(261)216-98(41-21-65-201-164(184)185)135(257)213-96(39-19-63-199-162(180)181)133(255)212-95(37-15-17-61-172)132(254)211-94(36-14-16-60-171)131(253)210-93(38-18-62-198-161(178)179)130(252)208-83-124(177)249/h11-13,34-35,85-90,93-119,126-129,240-243H,14-33,36-84,171-172H2,1-10H3,(H2,173,245)(H2,174,246)(H2,175,247)(H2,176,248)(H2,177,249)(H,208,252)(H,209,244)(H,210,253)(H,211,254)(H,212,255)(H,213,257)(H,214,256)(H,215,259)(H,216,261)(H,217,258)(H,218,266)(H,219,269)(H,220,270)(H,221,260)(H,222,268)(H,223,271)(H,224,274)(H,225,264)(H,226,265)(H,227,263)(H,228,272)(H,229,275)(H,230,262)(H,231,273)(H,232,267)(H,233,276)(H,250,251)(H4,178,179,198)(H4,180,181,199)(H4,182,183,200)(H4,184,185,201)(H4,186,187,202)(H4,188,189,203)(H4,190,191,204)(H4,192,193,205)(H4,194,195,206)(H4,196,197,207)/t88-,89+,90+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,126-,127-,128-,129-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.00E+4n/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