Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50208840'   

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
Cathepsin S (Homo sapiens (Human))	BDBM50208840 ((R)-N-((R)-3-cyano-1-isopropylpyrrolidin-3-yl)-2-(...) Show SMILES CC(C)N1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N Show InChI InChI=1S/C23H38N4O3/c1-18(2)27-9-8-23(16-24,17-27)25-22(29)20(14-19-6-4-3-5-7-19)15-21(28)26-10-12-30-13-11-26/h18-20H,3-15,17H2,1-2H3,(H,25,29)/t20-,23+/m1/s1	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	66	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 17: 2465-9 (2007) Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50208840 ((R)-N-((R)-3-cyano-1-isopropylpyrrolidin-3-yl)-2-(...) Show SMILES CC(C)N1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N Show InChI InChI=1S/C23H38N4O3/c1-18(2)27-9-8-23(16-24,17-27)25-22(29)20(14-19-6-4-3-5-7-19)15-21(28)26-10-12-30-13-11-26/h18-20H,3-15,17H2,1-2H3,(H,25,29)/t20-,23+/m1/s1	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	n/a	60.6	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 17: 2465-9 (2007) Article DOI: 10.1016/j.bmcl.2007.02.046 BindingDB Entry DOI: 10.7270/Q24X57G7
					More data for this Ligand-Target Pair