Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50257804'   

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))	BDBM50257804 (CHEMBL495026 | N-(5-((sec-butylamino)methyl)-1-(2-...) Show SMILES CCC(C)NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-5-15(2)25-11-16-6-7-19-18(10-16)28-23(30(19)14-24(3,4)32)29-22(31)21-9-8-20(33-21)17-12-26-27-13-17/h6-10,12-13,15,25,32H,5,11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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))	BDBM50257804 (CHEMBL495026 | N-(5-((sec-butylamino)methyl)-1-(2-...) Show SMILES CCC(C)NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-5-15(2)25-11-16-6-7-19-18(10-16)28-23(30(19)14-24(3,4)32)29-22(31)21-9-8-20(33-21)17-12-26-27-13-17/h6-10,12-13,15,25,32H,5,11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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	25	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))	BDBM50257804 (CHEMBL495026 | N-(5-((sec-butylamino)methyl)-1-(2-...) Show SMILES CCC(C)NCc1ccc2n(CC(C)(C)O)c(NC(=O)c3ccc(s3)-c3cn[nH]c3)nc2c1 Show InChI InChI=1S/C24H30N6O2S/c1-5-15(2)25-11-16-6-7-19-18(10-16)28-23(30(19)14-24(3,4)32)29-22(31)21-9-8-20(33-21)17-12-26-27-13-17/h6-10,12-13,15,25,32H,5,11,14H2,1-4H3,(H,26,27)(H,28,29,31)	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	390	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