Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50152983'   

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))	BDBM50152983 (1-[2-Hydroxy-3-(4-o-tolyl-piperazin-1-yl)-propyl]-...) Show SMILES Cc1ccccc1N1CCN(CC(O)Cn2nc(c3CN(CCc23)C(N)=O)-c2ccc(I)cc2)CC1 Show InChI InChI=1S/C27H33IN6O2/c1-19-4-2-3-5-24(19)32-14-12-31(13-15-32)16-22(35)17-34-25-10-11-33(27(29)36)18-23(25)26(30-34)20-6-8-21(28)9-7-20/h2-9,22,35H,10-18H2,1H3,(H2,29,36)	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	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research and Development L.L.C. Curated by ChEMBL					Assay Description Inhibitory concentration against human cysteine protease cathepsin S				J Med Chem 47: 4799-801 (2004) Article DOI: 10.1021/jm0496133 BindingDB Entry DOI: 10.7270/Q28P6008
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