Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase ITK/TSK' and Ligand = 'BDBM50015271'   

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))	BDBM50015271 (CHEMBL3263036) Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of full-length ITK (unknown origin) using biotin-EQEDEPEGIYGVLF-NH2 as substrate by plate reader analysis				Bioorg Med Chem Lett 24: 2448-52 (2014) Article DOI: 10.1016/j.bmcl.2014.04.023 BindingDB Entry DOI: 10.7270/Q2W097G8
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50015271 (CHEMBL3263036) Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50015271 (CHEMBL3263036) Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50015271 (CHEMBL3263036) Show SMILES O=C(Nc1cnn(Cc2cccc(c2)C#N)c1)c1n[nH]c2cc(ccc12)-c1cn[nH]c1 Show InChI InChI=1S/C22H16N8O/c23-8-14-2-1-3-15(6-14)12-30-13-18(11-26-30)27-22(31)21-19-5-4-16(7-20(19)28-29-21)17-9-24-25-10-17/h1-7,9-11,13H,12H2,(H,24,25)(H,27,31)(H,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	231	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of ITK in human Jurkat cells assessed as decrease in phosphorylation of PLC-gamma1 by immunodetection assay				Bioorg Med Chem Lett 24: 2448-52 (2014) Article DOI: 10.1016/j.bmcl.2014.04.023 BindingDB Entry DOI: 10.7270/Q2W097G8
					More data for this Ligand-Target Pair				3D Structure (crystal)