Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin B' and Ligand = 'BDBM50331777'   

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 B (Homo sapiens (Human))	BDBM50331777 ((S)-N-((S)-1-cyano-2-phenylethyl)-3-phenyl-2-((S)-...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1ccc(cc1)[C@H](N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C#N)C(F)(F)F |r| Show InChI InChI=1S/C33H30F3N3O3S/c1-43(41,42)29-18-16-26(17-19-29)25-12-14-27(15-13-25)31(33(34,35)36)39-30(21-24-10-6-3-7-11-24)32(40)38-28(22-37)20-23-8-4-2-5-9-23/h2-19,28,30-31,39H,20-21H2,1H3,(H,38,40)/t28-,30-,31-/m0/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	577	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human Cat B in HepG2 cells				Bioorg Med Chem Lett 20: 7444-9 (2010) Article DOI: 10.1016/j.bmcl.2010.10.015 BindingDB Entry DOI: 10.7270/Q29S1R8D
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