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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 434.5
BDBM50194887

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50194887
PNG
(CHEMBL221958 | N2-(4-(methylsulfonyl)benzyl)-4-ami...)
Show SMILES CCCNC(=O)c1c(N)cc(nc1OCC)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N4O5S/c1-4-10-22-19(26)17-15(21)11-16(24-20(17)29-5-2)18(25)23-12-13-6-8-14(9-7-13)30(3,27)28/h6-9,11H,4-5,10,12H2,1-3H3,(H2,21,24)(H,22,26)(H,23,25)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.25E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Eur J Med Chem 43: 604-13 (2008)


Article DOI: 10.1016/j.ejmech.2007.04.020
BindingDB Entry DOI: 10.7270/Q2T43V9Z
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 8


(Homo sapiens (Human))
BDBM50194887
PNG
(CHEMBL221958 | N2-(4-(methylsulfonyl)benzyl)-4-ami...)
Show SMILES CCCNC(=O)c1c(N)cc(nc1OCC)C(=O)NCc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H26N4O5S/c1-4-10-22-19(26)17-15(21)11-16(24-20(17)29-5-2)18(25)23-12-13-6-8-14(9-7-13)30(3,27)28/h6-9,11H,4-5,10,12H2,1-3H3,(H2,21,24)(H,22,26)(H,23,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 5.25E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1 by ATF2 phosphorylation assay


Bioorg Med Chem Lett 16: 5723-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.097
BindingDB Entry DOI: 10.7270/Q28G8KBG
More data for this
Ligand-Target Pair