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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'c-Jun N-terminal kinase, JNK' and Ligand = 'BDBM50352631'   
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))
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
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 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
c-Jun N-terminal kinase, JNK


(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
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 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