Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50162828'   

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))	BDBM50162828 (1-(1-(3-(3-(3,4-dichlorophenyl)-5-(methylsulfonyl)...) Show SMILES Cn1c2ccccc2n(C2CCN(CCCn3nc(c4CN(CCc34)S(C)(=O)=O)-c3ccc(Cl)c(Cl)c3)CC2)c1=O Show InChI InChI=1S/C29H34Cl2N6O3S/c1-33-26-6-3-4-7-27(26)37(29(33)38)21-10-15-34(16-11-21)13-5-14-36-25-12-17-35(41(2,39)40)19-22(25)28(32-36)20-8-9-23(30)24(31)18-20/h3-4,6-9,18,21H,5,10-17,19H2,1-2H3	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	10	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 17: 5525-8 (2007) Article DOI: 10.1016/j.bmcl.2007.08.038 BindingDB Entry DOI: 10.7270/Q2ST7PKK
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50162828 (1-(1-(3-(3-(3,4-dichlorophenyl)-5-(methylsulfonyl)...) Show SMILES Cn1c2ccccc2n(C2CCN(CCCn3nc(c4CN(CCc34)S(C)(=O)=O)-c3ccc(Cl)c(Cl)c3)CC2)c1=O Show InChI InChI=1S/C29H34Cl2N6O3S/c1-33-26-6-3-4-7-27(26)37(29(33)38)21-10-15-34(16-11-21)13-5-14-36-25-12-17-35(41(2,39)40)19-22(25)28(32-36)20-8-9-23(30)24(31)18-20/h3-4,6-9,18,21H,5,10-17,19H2,1-2H3	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	50	n/a	n/a	n/a	n/a	n/a	n/a
Johnson and Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibitory concentration against cathepsin S				Bioorg Med Chem Lett 15: 1687-91 (2005) Article DOI: 10.1016/j.bmcl.2005.01.045 BindingDB Entry DOI: 10.7270/Q2HM57ZT
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50162828 (1-(1-(3-(3-(3,4-dichlorophenyl)-5-(methylsulfonyl)...) Show SMILES Cn1c2ccccc2n(C2CCN(CCCn3nc(c4CN(CCc34)S(C)(=O)=O)-c3ccc(Cl)c(Cl)c3)CC2)c1=O Show InChI InChI=1S/C29H34Cl2N6O3S/c1-33-26-6-3-4-7-27(26)37(29(33)38)21-10-15-34(16-11-21)13-5-14-36-25-12-17-35(41(2,39)40)19-22(25)28(32-36)20-8-9-23(30)24(31)18-20/h3-4,6-9,18,21H,5,10-17,19H2,1-2H3	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	800	n/a	n/a	n/a	n/a	n/a	n/a
Johnson & Johnson Pharmaceutical Research & Development Curated by ChEMBL					Assay Description Inhibition of cathepsin S in human JY cells by invariant chain degradation assay				Bioorg Med Chem Lett 17: 5525-8 (2007) Article DOI: 10.1016/j.bmcl.2007.08.038 BindingDB Entry DOI: 10.7270/Q2ST7PKK
					More data for this Ligand-Target Pair