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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 379.3
BDBM26057
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of JNK1 by TR-FRET assay


Bioorg Med Chem 18: 590-6 (2010)


Article DOI: 10.1016/j.bmc.2009.12.013
BindingDB Entry DOI: 10.7270/Q25M65TG
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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Article
PubMed
n/an/a 280n/an/an/an/a7.522



Burnham Institute for Medical Research



Assay Description
Compounds were tested for their ability to inhibit JNK1 phosphorylation of ATF2 in the Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET)...


Proc Natl Acad Sci U S A 105: 16809-13 (2008)


Article DOI: 10.1073/pnas.0805677105
BindingDB Entry DOI: 10.7270/Q22N50K9
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of JNK1


J Med Chem 53: 3005-12 (2010)


Article DOI: 10.1021/jm9003279
BindingDB Entry DOI: 10.7270/Q2KS6RP5
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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Article
PubMed
n/an/a 500n/an/an/an/a7.80



Burnham Institute for Medical Research



Assay Description
Compound was evaluated for its ability to disrupt the interaction of pepJIP1 with JNK1 by using DELFIA assay. DELFIA is a heterogeneous assay whereby...


Proc Natl Acad Sci U S A 105: 16809-13 (2008)


Article DOI: 10.1073/pnas.0805677105
BindingDB Entry DOI: 10.7270/Q22N50K9
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
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Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay


Bioorg Med Chem 18: 590-6 (2010)


Article DOI: 10.1016/j.bmc.2009.12.013
BindingDB Entry DOI: 10.7270/Q25M65TG
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 9


(Homo sapiens (human))
BDBM26057
PNG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
Show SMILES [O-][N+](=O)c1cnc(Sc2n[nH]c(=O)n2-c2ccc3OCCOc3c2)s1
Show InChI InChI=1S/C13H9N5O5S2/c19-11-15-16-12(25-13-14-6-10(24-13)18(20)21)17(11)7-1-2-8-9(5-7)23-4-3-22-8/h1-2,5-6H,3-4H2,(H,15,19)
PDB
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 8.10E+3n/an/an/an/an/a



Institute for Medical Research

Curated by ChEMBL


Assay Description
Inhibition of wild-type JNK2 by isothermal calorimetry


Bioorg Med Chem 18: 590-6 (2010)


Article DOI: 10.1016/j.bmc.2009.12.013
BindingDB Entry DOI: 10.7270/Q25M65TG
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
JNK2/JNK3

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a5.097.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)

Mitogen-Activated Protein Kinase 9 (JNK2) Mutant (C162S)

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a4.297.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)

Mitogen-Activated Protein Kinase 9 (JNK2) Mutant (R127A)

(Homo sapiens (human))
BDBM26057
JPEG
(4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(5-nitro-1...)
GoogleScholar
PDB
PC cid
PC sid
n/an/an/a4.837.4025



Burnham Institute for Medical Research





Proc Natl Acad Sci U S A 105: 16809-13 (2008)