Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 588.5 BDBM50299184

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

Found 2 hits 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))	BDBM50299184 (1-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)phenyl)-...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCNCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1 Show InChI InChI=1S/C28H31Cl2N5O3S/c1-39(37,38)34-13-10-27-25(19-34)28(32-35(27)18-24(36)17-33-14-11-31-12-15-33)22-6-9-26(30)21(16-22)5-2-20-3-7-23(29)8-4-20/h3-4,6-9,16,24,31,36H,10-15,17-19H2,1H3	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	380	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of human recombinant cathepsin S expressed in baculovirus by FRET assay				Bioorg Med Chem Lett 19: 6135-9 (2009) Article DOI: 10.1016/j.bmcl.2009.09.013 BindingDB Entry DOI: 10.7270/Q2R49QTP
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50299184 (1-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)phenyl)-...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCNCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1 Show InChI InChI=1S/C28H31Cl2N5O3S/c1-39(37,38)34-13-10-27-25(19-34)28(32-35(27)18-24(36)17-33-14-11-31-12-15-33)22-6-9-26(30)21(16-22)5-2-20-3-7-23(29)8-4-20/h3-4,6-9,16,24,31,36H,10-15,17-19H2,1H3	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by western blotting				Bioorg Med Chem Lett 19: 6135-9 (2009) Article DOI: 10.1016/j.bmcl.2009.09.013 BindingDB Entry DOI: 10.7270/Q2R49QTP
					More data for this Ligand-Target Pair