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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50022930'   
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))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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PubMed
6.20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full length ITK (unknown origin) using BLK peptide as substrate after 35 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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Article
PubMed
6.20n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant full length human ITK using AcEFPIYDFLPAKKK-NH2 as substrate after 35 mins by Morrison plot analysis


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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n/an/a 310n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in TCR stimulated human Jurkat T cells assessed as reduction of PLC-gamma phosphorylation preincubated for 30 mins followed by TCR ...


J Med Chem 58: 3806-16 (2015)


Article DOI: 10.1021/jm501998m
BindingDB Entry DOI: 10.7270/Q28K7BTH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50022930
PNG
(CHEMBL3298374)
Show SMILES CC1(C)CCc2c(C1)[nH]nc2C(=O)Nc1cnn(c1)[C@@H](CCS(C)(=O)=O)c1ccccc1
Show InChI InChI=1/C23H29N5O3S/c1-23(2)11-9-18-19(13-23)26-27-21(18)22(29)25-17-14-24-28(15-17)20(10-12-32(3,30)31)16-7-5-4-6-8-16/h4-8,14-15,20H,9-13H2,1-3H3,(H,25,29)(H,26,27)/t20-/s2
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Article
PubMed
n/an/a 310n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of ITK in human Jurkat cells assessed as reduction in PLC-gamma phosphorylation after 30 mins


J Med Chem 57: 5714-27 (2014)


Article DOI: 10.1021/jm500550e
BindingDB Entry DOI: 10.7270/Q2ZK5J7T
More data for this
Ligand-Target Pair