Compile Data Set for Download or QSAR

Found 116 hits Enz. Inhib. hit(s) with all data for entry = 50040898   

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))	BDBM50401764 (CHEMBL2207564) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1	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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401763 (CHEMBL2207565) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)| Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1	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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401766 (CHEMBL2207562) Show SMILES CCCC[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,wD:12.14,22.24,4.6,(20.99,-15.82,;19.45,-15.89,;18.74,-17.26,;17.2,-17.33,;16.49,-18.7,;17.32,-20,;18.15,-21.29,;14.95,-18.77,;14.09,-20.05,;12.62,-19.64,;12.54,-18.1,;13.98,-17.56,;11.41,-20.6,;10.62,-21.92,;10.07,-19.83,;8.74,-20.6,;8.74,-22.14,;7.51,-19.66,;6.04,-20.11,;5.16,-18.84,;6.09,-17.61,;7.55,-18.12,;12.17,-21.92,;11.39,-23.24,;12.14,-24.56,;13.67,-24.57,;14.43,-25.92,;14.44,-23.26,;13.69,-21.93,)| Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22+/m1/s1	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	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19502 ((2R)-N-(1-cyanocyclopropyl)-3-(cyclopropylmethane)...) Show SMILES Fc1ccc(cc1)[C@H](N[C@@H](CS(=O)(=O)CC1CC1)C(=O)NC1(CC1)C#N)C(F)(F)F |r| Show InChI InChI=1S/C19H21F4N3O3S/c20-14-5-3-13(4-6-14)16(19(21,22)23)25-15(10-30(28,29)9-12-1-2-12)17(27)26-18(11-24)7-8-18/h3-6,12,15-16,25H,1-2,7-10H2,(H,26,27)/t15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401765 (CHEMBL2207563) Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,1.0,wD:9.11,19.21,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19-/m0/s1	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	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401814 (CHEMBL2207591) Show SMILES O=C(Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)C1CC1 |r| Show InChI InChI=1S/C24H28N6O2/c25-15-24(12-13-24)30-14-20(28-29-30)21(16-4-2-1-3-5-16)27-23(32)18-8-10-19(11-9-18)26-22(31)17-6-7-17/h8-11,14,16-17,21H,1-7,12-13H2,(H,26,31)(H,27,32)/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	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401835 (CHEMBL2207570) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C18H23N5OS/c1-13(10-19)23-11-16(21-22-23)18(2,15-6-4-3-5-7-15)20-17(24)14-8-9-25-12-14/h8-9,11-13,15H,3-7H2,1-2H3,(H,20,24)/t13-,18+/m1/s1	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401834 (CHEMBL2207571) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@H](NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C17H21N5OS/c1-12(9-18)22-10-15(20-21-22)16(13-5-3-2-4-6-13)19-17(23)14-7-8-24-11-14/h7-8,10-13,16H,2-6H2,1H3,(H,19,23)/t12-,16+/m1/s1	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401761 (CHEMBL2207567) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)| Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/m0/s1	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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401770 (CHEMBL1236882) Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r| Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50401818 (CHEMBL2207587) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1csc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H25N5OS/c25-16-24(11-12-24)29-14-20(27-28-29)22(18-9-5-2-6-10-18)26-23(30)19-13-21(31-15-19)17-7-3-1-4-8-17/h1,3-4,7-8,13-15,18,22H,2,5-6,9-12H2,(H,26,30)/t22-/m0/s1	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401762 (CHEMBL2207566) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C(C)(C)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(15.94,-24.03,;15.18,-22.68,;13.66,-22.67,;12.91,-21.35,;13.68,-20.03,;15.2,-20.03,;15.96,-21.37,;12.92,-18.71,;12.14,-20.03,;11.59,-17.94,;10.25,-18.71,;10.25,-20.25,;9.03,-17.77,;7.55,-18.21,;6.67,-16.95,;7.61,-15.72,;9.06,-16.23,;14.13,-17.75,;15.61,-18.16,;16.46,-16.87,;15.5,-15.67,;14.05,-16.21,;18,-16.8,;17.99,-15.26,;19.33,-16.02,;18.83,-18.11,;19.67,-19.4,)| Show InChI InChI=1S/C20H27N5OS/c1-14-5-7-16(8-6-14)20(4,22-18(26)15-9-10-27-12-15)17-11-25(24-23-17)19(2,3)13-21/h9-12,14,16H,5-8H2,1-4H3,(H,22,26)/t14-,16-,20-/m0/s1	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	1	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401760 (CHEMBL2207568) Show SMILES C[C@](NC(=O)c1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C19H23N5OS/c1-18(15-5-3-2-4-6-15,21-17(25)14-7-10-26-12-14)16-11-24(23-22-16)19(13-20)8-9-19/h7,10-12,15H,2-6,8-9H2,1H3,(H,21,25)/t18-/m0/s1	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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401770 (CHEMBL1236882) Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N |r| Show InChI InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50401768 (CHEMBL2207560) Show SMILES O=C(NC1(CC1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C18H28N4O3/c19-13-18(6-7-18)21-16(23)15(12-14-4-2-1-3-5-14)20-17(24)22-8-10-25-11-9-22/h14-15H,1-12H2,(H,20,24)(H,21,23)/t15-/m0/s1	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401817 (CHEMBL2207588) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccccc1 |r| Show InChI InChI=1S/C20H23N5O/c21-14-20(11-12-20)25-13-17(23-24-25)18(15-7-3-1-4-8-15)22-19(26)16-9-5-2-6-10-16/h2,5-6,9-10,13,15,18H,1,3-4,7-8,11-12H2,(H,22,26)/t18-/m0/s1	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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401809 (CHEMBL2207152) Show SMILES C[C@](NCc1ccsc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C19H25N5S/c1-18(16-5-3-2-4-6-16,21-11-15-7-10-25-13-15)17-12-24(23-22-17)19(14-20)8-9-19/h7,10,12-13,16,21H,2-6,8-9,11H2,1H3/t18-/m0/s1	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	2	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401815 (CHEMBL2207590) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccc(cc1)C#N |r| Show InChI InChI=1S/C21H22N6O/c22-12-15-6-8-17(9-7-15)20(28)24-19(16-4-2-1-3-5-16)18-13-27(26-25-18)21(14-23)10-11-21/h6-9,13,16,19H,1-5,10-11H2,(H,24,28)/t19-/m0/s1	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	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401836 (CHEMBL2207569) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccsc1 |r| Show InChI InChI=1S/C18H21N5OS/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h6,9-11,13,16H,1-5,7-8H2,(H,20,24)/t16-/m0/s1	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	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19496 ((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...) Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401769 (CHEMBL2207559) Show SMILES CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N |r| Show InChI InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1	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	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401764 (CHEMBL2207564) Show SMILES C[C@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,wD:9.11,19.21,1.0,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19+/m1/s1	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	3	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401813 (CHEMBL2207592) Show SMILES CC(=O)Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C22H26N6O2/c1-15(29)24-18-9-7-17(8-10-18)21(30)25-20(16-5-3-2-4-6-16)19-13-28(27-26-19)22(14-23)11-12-22/h7-10,13,16,20H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t20-/m0/s1	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	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401805 (CHEMBL2207156) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cccs1 |r| Show InChI InChI=1S/C18H21N5OS/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401812 (CHEMBL2207593) Show SMILES CS(=O)(=O)Nc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C21H26N6O3S/c1-31(29,30)25-17-9-7-16(8-10-17)20(28)23-19(15-5-3-2-4-6-15)18-13-27(26-24-18)21(14-22)11-12-21/h7-10,13,15,19,25H,2-6,11-12H2,1H3,(H,23,28)/t19-/m0/s1	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	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401808 (CHEMBL2207153) Show SMILES C[C@](NCc1ccccc1)(C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C21H27N5/c1-20(18-10-6-3-7-11-18,23-14-17-8-4-2-5-9-17)19-15-26(25-24-19)21(16-22)12-13-21/h2,4-5,8-9,15,18,23H,3,6-7,10-14H2,1H3/t20-/m0/s1	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	4	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401820 (CHEMBL2207585) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccoc1 |r| Show InChI InChI=1S/C18H21N5O2/c19-12-18(7-8-18)23-10-15(21-22-23)16(13-4-2-1-3-5-13)20-17(24)14-6-9-25-11-14/h6,9-11,13,16H,1-5,7-8H2,(H,20,24)/t16-/m0/s1	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	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401819 (CHEMBL2207586) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cnco1 |r| Show InChI InChI=1S/C17H20N6O2/c18-10-17(6-7-17)23-9-13(21-22-23)15(12-4-2-1-3-5-12)20-16(24)14-8-19-11-25-14/h8-9,11-12,15H,1-7H2,(H,20,24)/t15-/m0/s1	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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401804 (CHEMBL2207157) Show SMILES Fc1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C20H22FN5O/c21-16-8-6-15(7-9-16)19(27)23-18(14-4-2-1-3-5-14)17-12-26(25-24-17)20(13-22)10-11-20/h6-9,12,14,18H,1-5,10-11H2,(H,23,27)/t18-/m0/s1	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	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19496 ((2R)-N-(1-cyanocyclopropyl)-3-methanesulfonyl-2-{[...) Show SMILES CS(=O)(=O)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C16H17F4N3O3S/c1-27(25,26)8-12(14(24)23-15(9-21)6-7-15)22-13(16(18,19)20)10-2-4-11(17)5-3-10/h2-5,12-13,22H,6-8H2,1H3,(H,23,24)/t12-,13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401810 (CHEMBL2207151) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)N1CCOCC1 |r| Show InChI InChI=1S/C18H26N6O2/c19-13-18(6-7-18)24-12-15(21-22-24)16(14-4-2-1-3-5-14)20-17(25)23-8-10-26-11-9-23/h12,14,16H,1-11H2,(H,20,25)/t16-/m0/s1	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	5.20	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401803 (CHEMBL2207158) Show SMILES COc1cccc(c1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C21H25N5O2/c1-28-17-9-5-8-16(12-17)20(27)23-19(15-6-3-2-4-7-15)18-13-26(25-24-18)21(14-22)10-11-21/h5,8-9,12-13,15,19H,2-4,6-7,10-11H2,1H3,(H,23,27)/t19-/m0/s1	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	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401802 (CHEMBL2203326) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccco1 |r| Show InChI InChI=1S/C18H21N5O2/c19-12-18(8-9-18)23-11-14(21-22-23)16(13-5-2-1-3-6-13)20-17(24)15-7-4-10-25-15/h4,7,10-11,13,16H,1-3,5-6,8-9H2,(H,20,24)/t16-/m0/s1	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	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401801 (CHEMBL2207159) Show SMILES Clc1cccc(c1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C20H22ClN5O/c21-16-8-4-7-15(11-16)19(27)23-18(14-5-2-1-3-6-14)17-12-26(25-24-17)20(13-22)9-10-20/h4,7-8,11-12,14,18H,1-3,5-6,9-10H2,(H,23,27)/t18-/m0/s1	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	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401800 (CHEMBL2207160) Show SMILES Cc1cc(cs1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C19H23N5OS/c1-13-9-15(11-26-13)18(25)21-17(14-5-3-2-4-6-14)16-10-24(23-22-16)19(12-20)7-8-19/h9-11,14,17H,2-8H2,1H3,(H,21,25)/t17-/m0/s1	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	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401761 (CHEMBL2207567) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r,wU:7.8,1.0,wD:7.9,4.3,(16.14,-25.07,;15.38,-23.72,;13.85,-23.71,;13.1,-22.39,;13.87,-21.07,;15.4,-21.08,;16.15,-22.41,;13.12,-19.75,;12.33,-21.07,;11.78,-18.98,;10.45,-19.75,;10.45,-21.29,;9.22,-18.81,;7.75,-19.26,;6.87,-17.99,;7.8,-16.76,;9.26,-17.27,;14.33,-18.79,;15.8,-19.2,;16.66,-17.92,;15.69,-16.71,;14.25,-17.25,;18.19,-17.84,;18.95,-16.5,;19.73,-17.83,;19.03,-19.15,;19.86,-20.44,)| Show InChI InChI=1S/C20H25N5OS/c1-14-3-5-16(6-4-14)19(2,22-18(26)15-7-10-27-12-15)17-11-25(24-23-17)20(13-21)8-9-20/h7,10-12,14,16H,3-6,8-9H2,1-2H3,(H,22,26)/t14-,16-,19-/m0/s1	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	6	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401799 (CHEMBL2207161) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccns1 |r| Show InChI InChI=1S/C17H20N6OS/c18-11-17(7-8-17)23-10-13(21-22-23)15(12-4-2-1-3-5-12)20-16(24)14-6-9-19-25-14/h6,9-10,12,15H,1-5,7-8H2,(H,20,24)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401816 (CHEMBL2207589) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cccnc1 |r| Show InChI InChI=1S/C19H22N6O/c20-13-19(8-9-19)25-12-16(23-24-25)17(14-5-2-1-3-6-14)22-18(26)15-7-4-10-21-11-15/h4,7,10-12,14,17H,1-3,5-6,8-9H2,(H,22,26)/t17-/m0/s1	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	8.80	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401767 (CHEMBL2207561) Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:12.13,25.27,4.6,wD:12.14,22.24,(20.71,-11.27,;19.17,-11.34,;18.45,-12.71,;16.91,-12.77,;16.2,-14.14,;17.03,-15.44,;17.87,-16.74,;14.66,-14.21,;13.81,-15.5,;12.33,-15.08,;12.25,-13.55,;13.7,-13,;11.12,-16.04,;10.34,-17.37,;9.79,-15.27,;8.45,-16.04,;8.45,-17.59,;7.23,-15.11,;5.75,-15.55,;4.87,-14.28,;5.81,-13.06,;7.26,-13.57,;11.88,-17.37,;11.11,-18.69,;11.86,-20.01,;13.38,-20.02,;14.14,-21.36,;14.16,-18.7,;13.4,-17.37,)| Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18-,19-,22-/m0/s1	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	9	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401768 (CHEMBL2207560) Show SMILES O=C(NC1(CC1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r| Show InChI InChI=1S/C18H28N4O3/c19-13-18(6-7-18)21-16(23)15(12-14-4-2-1-3-5-14)20-17(24)22-8-10-25-11-9-22/h14-15H,1-12H2,(H,20,24)(H,21,23)/t15-/m0/s1	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
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM19483 (1, 2, 3 -Triazole Nitrile Inhibitor, 11d | N-[(1S)...) Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1 |r| Show InChI InChI=1S/C21H29N5OS/c1-3-4-10-18(13-22)26-14-19(24-25-26)21(2,17-8-6-5-7-9-17)23-20(27)16-11-12-28-15-16/h11-12,14-15,17-18H,3-10H2,1-2H3,(H,23,27)/t18-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401811 (CHEMBL2207150) Show SMILES NC(=O)c1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C21H24N6O2/c22-13-21(10-11-21)27-12-17(25-26-27)18(14-4-2-1-3-5-14)24-20(29)16-8-6-15(7-9-16)19(23)28/h6-9,12,14,18H,1-5,10-11H2,(H2,23,28)(H,24,29)/t18-/m0/s1	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
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401763 (CHEMBL2207565) Show SMILES C[C@H]1CC[C@@H](CC1)[C@](C)(NC(=O)c1ccsc1)c1cn(CC#N)nn1 |r,wU:7.8,1.0,wD:7.9,4.3,(16.15,-25.06,;15.39,-23.72,;13.86,-23.7,;13.11,-22.38,;13.88,-21.06,;15.41,-21.07,;16.16,-22.4,;13.13,-19.74,;12.34,-21.06,;11.79,-18.97,;10.45,-19.74,;10.45,-21.28,;9.23,-18.8,;7.75,-19.25,;6.87,-17.98,;7.81,-16.75,;9.27,-17.26,;14.34,-18.78,;15.81,-19.19,;16.67,-17.91,;18.21,-17.84,;19.04,-19.14,;19.87,-20.43,;15.7,-16.7,;14.26,-17.25,)| Show InChI InChI=1S/C18H23N5OS/c1-13-3-5-15(6-4-13)18(2,16-11-23(9-8-19)22-21-16)20-17(24)14-7-10-25-12-14/h7,10-13,15H,3-6,9H2,1-2H3,(H,20,24)/t13-,15-,18-/m0/s1	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	11	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401798 (CHEMBL2207162) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1ccncc1 |r| Show InChI InChI=1S/C19H22N6O/c20-13-19(8-9-19)25-12-16(23-24-25)17(14-4-2-1-3-5-14)22-18(26)15-6-10-21-11-7-15/h6-7,10-12,14,17H,1-5,8-9H2,(H,22,26)/t17-/m0/s1	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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401831 (CHEMBL2207574) Show SMILES FC1(F)CCC(CC1)[C@H](NC(=O)c1ccsc1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C18H19F2N5OS/c19-18(20)4-1-12(2-5-18)15(22-16(26)13-3-8-27-10-13)14-9-25(24-23-14)17(11-21)6-7-17/h3,8-10,12,15H,1-2,4-7H2,(H,22,26)/t15-/m0/s1	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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401765 (CHEMBL2207563) Show SMILES C[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)[C@H]1CC[C@H](C)CC1 |r,wU:9.10,22.24,1.0,wD:9.11,19.21,(18.92,-16.58,;18.21,-17.95,;19.04,-19.25,;19.87,-20.55,;16.66,-18.02,;15.81,-19.31,;14.34,-18.89,;14.26,-17.36,;15.7,-16.81,;13.13,-19.85,;12.34,-21.18,;11.79,-19.08,;10.45,-19.85,;10.45,-21.4,;9.23,-18.92,;7.75,-19.36,;6.87,-18.09,;7.81,-16.86,;9.27,-17.38,;13.88,-21.18,;13.11,-22.5,;13.86,-23.82,;15.39,-23.83,;16.15,-25.17,;16.16,-22.51,;15.41,-21.18,)| Show InChI InChI=1S/C19H25N5OS/c1-13-4-6-16(7-5-13)19(3,21-18(25)15-8-9-26-12-15)17-11-24(23-22-17)14(2)10-20/h8-9,11-14,16H,4-7H2,1-3H3,(H,21,25)/t13-,14-,16-,19-/m0/s1	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	13	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S-mediated antigen presentation in B/T hybridoma cells assessed as IL-2 level				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401797 (CHEMBL2207163) Show SMILES CNC(=O)c1ccc(cc1)C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C22H26N6O2/c1-24-20(29)16-7-9-17(10-8-16)21(30)25-19(15-5-3-2-4-6-15)18-13-28(27-26-18)22(14-23)11-12-22/h7-10,13,15,19H,2-6,11-12H2,1H3,(H,24,29)(H,25,30)/t19-/m0/s1	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	15	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401796 (CHEMBL2207164) Show SMILES O=C(N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N)c1cscn1 |r| Show InChI InChI=1S/C17H20N6OS/c18-10-17(6-7-17)23-8-13(21-22-23)15(12-4-2-1-3-5-12)20-16(24)14-9-25-11-19-14/h8-9,11-12,15H,1-7H2,(H,20,24)/t15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401795 (CHEMBL2207165) Show SMILES Fc1ccccc1C(=O)N[C@@H](C1CCCCC1)c1cn(nn1)C1(CC1)C#N |r| Show InChI InChI=1S/C20H22FN5O/c21-16-9-5-4-8-15(16)19(27)23-18(14-6-2-1-3-7-14)17-12-26(25-24-17)20(13-22)10-11-20/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2,(H,23,27)/t18-/m0/s1	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50401769 (CHEMBL2207559) Show SMILES CCC(C)(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N |r| Show InChI InChI=1S/C21H37N5O3/c1-5-20(2,3)7-6-17(23-19(28)26-12-14-29-15-13-26)18(27)24-21(16-22)8-10-25(4)11-9-21/h17H,5-15H2,1-4H3,(H,23,28)(H,24,27)/t17-/m0/s1	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	17	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence...				Bioorg Med Chem Lett 22: 7189-93 (2012) Article DOI: 10.1016/j.bmcl.2012.09.054 BindingDB Entry DOI: 10.7270/Q2R212JH
					More data for this Ligand-Target Pair

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