Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50257699'   

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))	BDBM50257699 (CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12 Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1	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))	BDBM50257699 (CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12 Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	20	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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50257699 (CHEMBL493928 | N-(5-((cyclohexylamino)methyl)-1-(2...) Show SMILES CC(C)(O)Cn1c(NC(=O)c2ccc(s2)-c2cn[nH]c2)nc2cc(CNC3CCCCC3)ccc12 Show InChI InChI=1S/C26H32N6O2S/c1-26(2,34)16-32-21-9-8-17(13-27-19-6-4-3-5-7-19)12-20(21)30-25(32)31-24(33)23-11-10-22(35-23)18-14-28-29-15-18/h8-12,14-15,19,27,34H,3-7,13,16H2,1-2H3,(H,28,29)(H,30,31,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	99	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