Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' and Ligand = 'BDBM19545'   

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))	BDBM19545 ((2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-4-methyl-...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 |r| Show InChI InChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	62	-42.8	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 15: 4979-84 (2005) Article DOI: 10.1016/j.bmcl.2005.08.017 BindingDB Entry DOI: 10.7270/Q2ZG6QJ8
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19545 ((2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-4-methyl-...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 |r| Show InChI InChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	68	-42.6	n/a	n/a	n/a	n/a	n/a	5.5	37
GNF					Assay Description The recombinant human cathepsin enzyme was preincubated with inhibitor for 20 minutes prior to addition of substrate. The substrate hydrolysis was mo...				Bioorg Med Chem Lett 16: 1486-90 (2006) Article DOI: 10.1016/j.bmcl.2005.12.056 BindingDB Entry DOI: 10.7270/Q2TQ5ZTJ
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19545 ((2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-4-methyl-...) Show SMILES COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1 |r| Show InChI InChI=1S/C23H31N3O3/c1-16(2)14-21(26-22(27)18-7-5-6-17(3)15-18)23(28)25-13-12-24-19-8-10-20(29-4)11-9-19/h5-11,15-16,21,24H,12-14H2,1-4H3,(H,25,28)(H,26,27)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibitory activity against recombinant human cathepsin S activity				Bioorg Med Chem Lett 13: 1997-2001 (2003) BindingDB Entry DOI: 10.7270/Q2VD6XTQ
					More data for this Ligand-Target Pair