Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50257698'   

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))	BDBM50257698 (CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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))	BDBM50257698 (CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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	13	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))	BDBM50257698 (CHEMBL522849 | N-(5-((cyclohexyl(methyl)amino)meth...) Show SMILES CN(Cc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1)C1CCCCC1 Show InChI InChI=1S/C27H34N6O2S/c1-27(2,35)17-33-22-10-9-18(16-32(3)20-7-5-4-6-8-20)13-21(22)30-26(33)31-25(34)24-12-11-23(36-24)19-14-28-29-15-19/h9-15,20,35H,4-8,16-17H2,1-3H3,(H,28,29)(H,30,31,34)	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	160	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