Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 624.7 BDBM50314155

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

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))	BDBM50314155 (4-(3-(5-(methylsulfonyl)-3-(3-(2-phenoxyethylthio)...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(c(SCCOc2ccccc2)c1)C(F)(F)F Show InChI InChI=1S/C29H35F3N4O4S2/c1-42(37,38)35-13-10-26-24(21-35)28(33-36(26)12-5-11-34-14-16-39-17-15-34)22-8-9-25(29(30,31)32)27(20-22)41-19-18-40-23-6-3-2-4-7-23/h2-4,6-9,20H,5,10-19,21H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	740	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research& Development Curated by ChEMBL					Assay Description Inhibition of human cathepsin S				Bioorg Med Chem Lett 20: 2370-4 (2010) Article DOI: 10.1016/j.bmcl.2010.01.108 BindingDB Entry DOI: 10.7270/Q2G160Z4
					More data for this Ligand-Target Pair