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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 439.4
BDBM50303642

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))
BDBM50303642
PNG
(3-(2-(4-(2-Methyl-2H-tetrazol-5-yl)phenylamino)pyr...)
Show SMILES Cn1nnc(n1)-c1ccc(Nc2nccc(n2)-c2cc(cc(c2)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C23H21N9O/c1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,25,26,27)
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PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 45n/an/an/an/an/an/a



and Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK1 by time resolved fluorescence assay


J Med Chem 53: 419-31 (2010)


Article DOI: 10.1021/jm901351f
BindingDB Entry DOI: 10.7270/Q23T9J6J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50303642
PNG
(3-(2-(4-(2-Methyl-2H-tetrazol-5-yl)phenylamino)pyr...)
Show SMILES Cn1nnc(n1)-c1ccc(Nc2nccc(n2)-c2cc(cc(c2)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C23H21N9O/c1-31-29-22(28-30-31)17-2-4-19(5-3-17)26-23-25-7-6-21(27-23)18-12-16(15-24)13-20(14-18)32-8-10-33-11-9-32/h2-7,12-14H,8-11H2,1H3,(H,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 140n/an/an/an/an/an/a



and Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by time resolved fluorescence assay


J Med Chem 53: 419-31 (2010)


Article DOI: 10.1021/jm901351f
BindingDB Entry DOI: 10.7270/Q23T9J6J
More data for this
Ligand-Target Pair