Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50425903'   

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))	BDBM50425903 (CHEMBL2312992) Show SMILES Clc1ccc(CNCc2ccc(cc2)C#Cc2cc(ccc2Cl)-c2nn(CCCN3CCOCC3)c3CCN(Cc23)C(=O)N2CCOCC2)cc1 Show InChI InChI=1S/C40H44Cl2N6O3/c41-35-11-7-32(8-12-35)28-43-27-31-4-2-30(3-5-31)6-9-33-26-34(10-13-37(33)42)39-36-29-47(40(49)46-20-24-51-25-21-46)17-14-38(36)48(44-39)16-1-15-45-18-22-50-23-19-45/h2-5,7-8,10-13,26,43H,1,14-25,27-29H2	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	1.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research& Development, L.L.C. Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 23: 1070-4 (2013) Article DOI: 10.1016/j.bmcl.2012.12.014 BindingDB Entry DOI: 10.7270/Q2T43VD9
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