Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50257753'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257753 (CHEMBL494135 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C21H24N6O2S/c1-21(2,29)12-27-16-5-4-13(9-22-3)8-15(16)25-20(27)26-19(28)18-7-6-17(30-18)14-10-23-24-11-14/h4-8,10-11,22,29H,9,12H2,1-3H3,(H,23,24)(H,25,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Binding affinity to ITK (unknown origin) by DELFIA-based molecular assay				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257753 (CHEMBL494135 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C21H24N6O2S/c1-21(2,29)12-27-16-5-4-13(9-22-3)8-15(16)25-20(27)26-19(28)18-7-6-17(30-18)14-10-23-24-11-14/h4-8,10-11,22,29H,9,12H2,1-3H3,(H,23,24)(H,25,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	420	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of ITK (unknown origin) in presence of 1 mM ATP				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257753 (CHEMBL494135 | N-(1-(2-hydroxy-2-methylpropyl)-5-(...) Show SMILES CNCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C21H24N6O2S/c1-21(2,29)12-27-16-5-4-13(9-22-3)8-15(16)25-20(27)26-19(28)18-7-6-17(30-18)14-10-23-24-11-14/h4-8,10-11,22,29H,9,12H2,1-3H3,(H,23,24)(H,25,26,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx				Bioorg Med Chem Lett 19: 1588-91 (2009) Article DOI: 10.1016/j.bmcl.2009.02.012 BindingDB Entry DOI: 10.7270/Q261106W
					More data for this Ligand-Target Pair