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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50442147'   
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
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50442147
PNG
(CHEMBL2441269)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)|
Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19-
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1n/an/an/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins


ACS Med Chem Lett 4: 948-52 (2013)


Article DOI: 10.1021/ml400206q
BindingDB Entry DOI: 10.7270/Q28P61Z7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50442147
PNG
(CHEMBL2441269)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1nc(Cc2ccccc2)cc(Nc2nc3ccccc3s2)n1 |r,wU:1.0,wD:4.7,(34.33,-8.73,;33,-9.52,;33.02,-11.06,;31.7,-11.84,;30.36,-11.09,;30.34,-9.56,;31.66,-8.77,;29.03,-11.88,;27.69,-11.14,;26.37,-11.93,;25.03,-11.18,;23.69,-11.97,;22.36,-11.2,;22.37,-9.66,;21.03,-8.89,;19.69,-9.66,;19.69,-11.2,;21.03,-11.97,;25,-9.64,;26.32,-8.85,;26.29,-7.31,;27.5,-6.37,;27.47,-4.83,;28.92,-4.33,;29.52,-2.9,;31.04,-2.71,;31.98,-3.93,;31.38,-5.35,;29.86,-5.55,;28.98,-6.82,;27.67,-9.6,)|
Show InChI InChI=1S/C24H25N5OS/c30-19-12-10-17(11-13-19)25-23-26-18(14-16-6-2-1-3-7-16)15-22(28-23)29-24-27-20-8-4-5-9-21(20)31-24/h1-9,15,17,19,30H,10-14H2,(H2,25,26,27,28,29)/t17-,19-
PDB
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PC cid
PC sid
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Article
PubMed
4n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis


Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair