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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 = 'BDBM50392985'   
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))
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-
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 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-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
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