Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM50314168'   

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))	BDBM50314168 (1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F Show InChI InChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3	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	40	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 assessed as inhibition of invariant chain degradation				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
Cathepsin S (Homo sapiens (Human))	BDBM50314168 (1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F Show InChI InChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3	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	40	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 assessed as accumulation of invariant chain p10li after 24 hrs by Western blot analysis				Bioorg Med Chem Lett 20: 2379-82 (2010) Article DOI: 10.1016/j.bmcl.2010.01.103 BindingDB Entry DOI: 10.7270/Q22V2G7J
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50314168 (1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F Show InChI InChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3	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	170	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 recombinant cathepsin S expressed in baculovirus expression sytem after 15 mins by FRET assay				Bioorg Med Chem Lett 20: 2379-82 (2010) Article DOI: 10.1016/j.bmcl.2010.01.103 BindingDB Entry DOI: 10.7270/Q22V2G7J
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50314168 (1-(1-(3-(5-(methylsulfonyl)-3-(3-(2-(piperidin-1-y...) Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCC(CC1)N1CCCC1=O)-c1ccc(c(SCCN2CCCCC2)c1)C(F)(F)F Show InChI InChI=1S/C33H47F3N6O3S2/c1-47(44,45)40-20-12-29-27(24-40)32(37-42(29)17-6-15-39-18-10-26(11-19-39)41-16-5-7-31(41)43)25-8-9-28(33(34,35)36)30(23-25)46-22-21-38-13-3-2-4-14-38/h8-9,23,26H,2-7,10-22,24H2,1H3	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	170	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