Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50044801   

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 (Mus musculus (Mouse))	BDBM50030823 (CHEMBL3342553) Show SMILES CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50030822 (CHEMBL3342554) Show SMILES CNC(=O)O[C@H]1CCc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C26H31FN4O4/c1-28-26(33)35-23-9-5-17-4-8-20(30-10-12-31(13-11-30)21-15-34-16-21)14-22(17)24(23)29-25(32)18-2-6-19(27)7-3-18/h2-4,6-8,14,21,23-24H,5,9-13,15-16H2,1H3,(H,28,33)(H,29,32)/t23-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50030823 (CHEMBL3342553) Show SMILES CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Homo sapiens (Human))	BDBM50030822 (CHEMBL3342554) Show SMILES CNC(=O)O[C@H]1CCc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1 |r| Show InChI InChI=1S/C26H31FN4O4/c1-28-26(33)35-23-9-5-17-4-8-20(30-10-12-31(13-11-30)21-15-34-16-21)14-22(17)24(23)29-25(32)18-2-6-19(27)7-3-18/h2-4,6-8,14,21,23-24H,5,9-13,15-16H2,1H3,(H,28,33)(H,29,32)/t23-,24-/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	12	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50030816 (CHEMBL3342550) Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1CCCc2ccc(cc12)\N=C\N1CCCCCC1 |r| Show InChI InChI=1S/C24H28BrN3O/c25-20-11-8-19(9-12-20)24(29)27-23-7-5-6-18-10-13-21(16-22(18)23)26-17-28-14-3-1-2-4-15-28/h8-13,16-17,23H,1-7,14-15H2,(H,27,29)/b26-17+/t23-/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	1.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50030817 (CHEMBL3342551) Show SMILES CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin S (Mus musculus (Mouse))	BDBM50030816 (CHEMBL3342550) Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1CCCc2ccc(cc12)\N=C\N1CCCCCC1 |r| Show InChI InChI=1S/C24H28BrN3O/c25-20-11-8-19(9-12-20)24(29)27-23-7-5-6-18-10-13-21(16-22(18)23)26-17-28-14-3-1-2-4-15-28/h8-13,16-17,23H,1-7,14-15H2,(H,27,29)/b26-17+/t23-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.57E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50030817 (CHEMBL3342551) Show SMILES CN1CCN(CC1)C(=O)Nc1ccc2CCCC(NC(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C23H28N4O2/c1-26-12-14-27(15-13-26)23(29)24-19-11-10-17-8-5-9-21(20(17)16-19)25-22(28)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,24,29)(H,25,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.78E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Mus musculus (Mouse))	BDBM50030821 (CHEMBL3342552) Show SMILES CN1CCN(CC1)c1ccc2CCCC(NC(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C22H27N3O/c1-24-12-14-25(15-13-24)19-11-10-17-8-5-9-21(20(17)16-19)23-22(26)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50030821 (CHEMBL3342552) Show SMILES CN1CCN(CC1)c1ccc2CCCC(NC(=O)c3ccccc3)c2c1 Show InChI InChI=1S/C22H27N3O/c1-24-12-14-25(15-13-24)19-11-10-17-8-5-9-21(20(17)16-19)23-22(26)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,21H,5,8-9,12-15H2,1H3,(H,23,26)	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	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50030816 (CHEMBL3342550) Show SMILES Brc1ccc(cc1)C(=O)N[C@@H]1CCCc2ccc(cc12)\N=C\N1CCCCCC1 |r| Show InChI InChI=1S/C24H28BrN3O/c25-20-11-8-19(9-12-20)24(29)27-23-7-5-6-18-10-13-21(16-22(18)23)26-17-28-14-3-1-2-4-15-28/h8-13,16-17,23H,1-7,14-15H2,(H,27,29)/b26-17+/t23-/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	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human cathepsin L using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay				ACS Med Chem Lett 5: 1138-42 (2014) Article DOI: 10.1021/ml500283g BindingDB Entry DOI: 10.7270/Q2765GXN
					More data for this Ligand-Target Pair