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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'c-Jun N-terminal kinase, JNK' and Ligand = 'BDBM15997'   
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))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



Abbott Laboratories



Assay Description
In vitro substrate phosphorylation using purified recombinant JNK, was incubated with substrate, and test compounds in the presence of 5uM ATP/ [gamm...


Bioorg Med Chem Lett 17: 668-72 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.093
BindingDB Entry DOI: 10.7270/Q2J964N4
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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UniChem
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay


J Med Chem 54: 5131-43 (2011)


Article DOI: 10.1021/jm200349b
BindingDB Entry DOI: 10.7270/Q2F47PHP
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
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n/an/a 28n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1alpha1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15997
PNG
(2-({2-[(3-fluorophenyl)amino]pyrimidin-4-yl}amino)...)
Show SMILES OC(=O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1
Show InChI InChI=1S/C17H13FN4O2/c18-11-4-3-5-12(10-11)20-17-19-9-8-15(22-17)21-14-7-2-1-6-13(14)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
PubMed
n/an/a 50n/an/an/an/an/an/a



Semmelweis University

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin)


Bioorg Med Chem Lett 26: 424-8 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M6J
More data for this
Ligand-Target Pair