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PDB code 4W4V

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
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 10

  (364/364 = 100%)
(Homo sapiens (human))
BDBM50032745
PNG
(CHEMBL3355165)
Show SMILES Cc1cc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3ccccc3Cl)cn2)ccn1
Show InChI InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
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Article
PubMed
n/an/a 98n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3alpha1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay


J Med Chem 57: 10013-30 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 10

  (364/364 = 100%)
(Homo sapiens (human))
BDBM50032745
PNG
(CHEMBL3355165)
Show SMILES Cc1cc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3ccccc3Cl)cn2)ccn1
Show InChI InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
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PubMed
n/an/a 866n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK3 in human SH-SY5Y cells assessed as reduction in c-Jun phosphorylation by Western blot assay


J Med Chem 57: 10013-30 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
c-Jun N-terminal kinase, JNK

  (339/364 = 93%)
(Homo sapiens (human))
BDBM50032745
PNG
(CHEMBL3355165)
Show SMILES Cc1cc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3ccccc3Cl)cn2)ccn1
Show InChI InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
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n/an/a 2.74E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK1 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay


J Med Chem 57: 10013-30 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 9

  (315/364 = 87%)
(Homo sapiens (human))
BDBM50032745
PNG
(CHEMBL3355165)
Show SMILES Cc1cc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3ccccc3Cl)cn2)ccn1
Show InChI InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
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n/an/a 2.84E+3n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of JNK2 (unknown origin) after 1 hr by homogeneous time-resolved fluorescence assay


J Med Chem 57: 10013-30 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output