Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50005101   

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))	BDBM50032805 (CHEMBL107495 | N-[2-(3-Morpholin-4-yl-ureido)-1-na...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccc2ccccc2c1 |w:36.39| Show InChI InChI=1S/C40H41N5O6S/c46-38(36(19-15-29-8-2-1-3-9-29)41-20-25-52(49,50)35-18-17-32-11-5-7-13-34(32)28-35)42-37(27-30-14-16-31-10-4-6-12-33(31)26-30)39(47)43-40(48)44-45-21-23-51-24-22-45/h1-14,16-18,20,26,28,36-37H,15,19,21-25,27H2,(H,42,46)(H2,43,44,47,48)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin S				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50032803 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[3-methyl-1...) Show SMILES CC(C)CC(NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1 |w:17.17| Show InChI InChI=1S/C29H39N5O6S/c1-22(2)21-26(28(36)32-29(37)33-34-16-18-40-19-17-34)31-27(35)25(14-13-23-9-5-3-6-10-23)30-15-20-41(38,39)24-11-7-4-8-12-24/h3-12,15,22,25-26H,13-14,16-21H2,1-2H3,(H,31,35)(H2,32,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin S				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin S (Homo sapiens (Human))	BDBM50032802 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-benzyl-2...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1 |w:32.34| Show InChI InChI=1S/C32H37N5O6S/c38-30(28(17-16-25-10-4-1-5-11-25)33-18-23-44(41,42)27-14-8-3-9-15-27)34-29(24-26-12-6-2-7-13-26)31(39)35-32(40)36-37-19-21-43-22-20-37/h1-15,18,28-29H,16-17,19-24H2,(H,34,38)(H2,35,36,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin S				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50032805 (CHEMBL107495 | N-[2-(3-Morpholin-4-yl-ureido)-1-na...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccc2ccccc2c1 |w:36.39| Show InChI InChI=1S/C40H41N5O6S/c46-38(36(19-15-29-8-2-1-3-9-29)41-20-25-52(49,50)35-18-17-32-11-5-7-13-34(32)28-35)42-37(27-30-14-16-31-10-4-6-12-33(31)26-30)39(47)43-40(48)44-45-21-23-51-24-22-45/h1-14,16-18,20,26,28,36-37H,15,19,21-25,27H2,(H,42,46)(H2,43,44,47,48)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin L				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50032805 (CHEMBL107495 | N-[2-(3-Morpholin-4-yl-ureido)-1-na...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccc2ccccc2c1 |w:36.39| Show InChI InChI=1S/C40H41N5O6S/c46-38(36(19-15-29-8-2-1-3-9-29)41-20-25-52(49,50)35-18-17-32-11-5-7-13-34(32)28-35)42-37(27-30-14-16-31-10-4-6-12-33(31)26-30)39(47)43-40(48)44-45-21-23-51-24-22-45/h1-14,16-18,20,26,28,36-37H,15,19,21-25,27H2,(H,42,46)(H2,43,44,47,48)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	48	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against Cruzaine				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50032805 (CHEMBL107495 | N-[2-(3-Morpholin-4-yl-ureido)-1-na...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccc2ccccc2c1 |w:36.39| Show InChI InChI=1S/C40H41N5O6S/c46-38(36(19-15-29-8-2-1-3-9-29)41-20-25-52(49,50)35-18-17-32-11-5-7-13-34(32)28-35)42-37(27-30-14-16-31-10-4-6-12-33(31)26-30)39(47)43-40(48)44-45-21-23-51-24-22-45/h1-14,16-18,20,26,28,36-37H,15,19,21-25,27H2,(H,42,46)(H2,43,44,47,48)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin B				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50032803 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[3-methyl-1...) Show SMILES CC(C)CC(NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1 |w:17.17| Show InChI InChI=1S/C29H39N5O6S/c1-22(2)21-26(28(36)32-29(37)33-34-16-18-40-19-17-34)31-27(35)25(14-13-23-9-5-3-6-10-23)30-15-20-41(38,39)24-11-7-4-8-12-24/h3-12,15,22,25-26H,13-14,16-21H2,1-2H3,(H,31,35)(H2,32,33,36,37)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against Cruzaine				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50032803 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[3-methyl-1...) Show SMILES CC(C)CC(NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1 |w:17.17| Show InChI InChI=1S/C29H39N5O6S/c1-22(2)21-26(28(36)32-29(37)33-34-16-18-40-19-17-34)31-27(35)25(14-13-23-9-5-3-6-10-23)30-15-20-41(38,39)24-11-7-4-8-12-24/h3-12,15,22,25-26H,13-14,16-21H2,1-2H3,(H,31,35)(H2,32,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin O2				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50032804 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-(4-hydro...) Show SMILES Oc1c(I)cc(CC(NC(=O)C(CCc2ccccc2)N=CCS(=O)(=O)c2ccccc2)C(=O)NC(=O)NN2CCOCC2)cc1I |w:20.20| Show InChI InChI=1S/C32H35I2N5O7S/c33-25-19-23(20-26(34)29(25)40)21-28(31(42)37-32(43)38-39-14-16-46-17-15-39)36-30(41)27(12-11-22-7-3-1-4-8-22)35-13-18-47(44,45)24-9-5-2-6-10-24/h1-10,13,19-20,27-28,40H,11-12,14-18,21H2,(H,36,41)(H2,37,38,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibition kinetic constant Ki for the cathepsin B				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cruzipain (Trypanosoma cruzi)	BDBM50032802 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-benzyl-2...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1 |w:32.34| Show InChI InChI=1S/C32H37N5O6S/c38-30(28(17-16-25-10-4-1-5-11-25)33-18-23-44(41,42)27-14-8-3-9-15-27)34-29(24-26-12-6-2-7-13-26)31(39)35-32(40)36-37-19-21-43-22-20-37/h1-15,18,28-29H,16-17,19-24H2,(H,34,38)(H2,35,36,39,40)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	360	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against Cruzaine				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50032803 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[3-methyl-1...) Show SMILES CC(C)CC(NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1 |w:17.17| Show InChI InChI=1S/C29H39N5O6S/c1-22(2)21-26(28(36)32-29(37)33-34-16-18-40-19-17-34)31-27(35)25(14-13-23-9-5-3-6-10-23)30-15-20-41(38,39)24-11-7-4-8-12-24/h3-12,15,22,25-26H,13-14,16-21H2,1-2H3,(H,31,35)(H2,32,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	720	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin L				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Procathepsin L (Homo sapiens (Human))	BDBM50032802 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-benzyl-2...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1 |w:32.34| Show InChI InChI=1S/C32H37N5O6S/c38-30(28(17-16-25-10-4-1-5-11-25)33-18-23-44(41,42)27-14-8-3-9-15-27)34-29(24-26-12-6-2-7-13-26)31(39)35-32(40)36-37-19-21-43-22-20-37/h1-15,18,28-29H,16-17,19-24H2,(H,34,38)(H2,35,36,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin L				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50032802 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-benzyl-2...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1 |w:32.34| Show InChI InChI=1S/C32H37N5O6S/c38-30(28(17-16-25-10-4-1-5-11-25)33-18-23-44(41,42)27-14-8-3-9-15-27)34-29(24-26-12-6-2-7-13-26)31(39)35-32(40)36-37-19-21-43-22-20-37/h1-15,18,28-29H,16-17,19-24H2,(H,34,38)(H2,35,36,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin B				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50032802 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[1-benzyl-2...) Show SMILES O=C(NN1CCOCC1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1 |w:32.34| Show InChI InChI=1S/C32H37N5O6S/c38-30(28(17-16-25-10-4-1-5-11-25)33-18-23-44(41,42)27-14-8-3-9-15-27)34-29(24-26-12-6-2-7-13-26)31(39)35-32(40)36-37-19-21-43-22-20-37/h1-15,18,28-29H,16-17,19-24H2,(H,34,38)(H2,35,36,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.05E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin O2				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50032803 (2-((E)-2-Benzenesulfonyl-vinylamino)-N-[3-methyl-1...) Show SMILES CC(C)CC(NC(=O)C(CCc1ccccc1)N=CCS(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1 |w:17.17| Show InChI InChI=1S/C29H39N5O6S/c1-22(2)21-26(28(36)32-29(37)33-34-16-18-40-19-17-34)31-27(35)25(14-13-23-9-5-3-6-10-23)30-15-20-41(38,39)24-11-7-4-8-12-24/h3-12,15,22,25-26H,13-14,16-21H2,1-2H3,(H,31,35)(H2,32,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Khepri Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound is evaluated for inhibitory potency against cathepsin B				J Med Chem 38: 3193-6 (1995) BindingDB Entry DOI: 10.7270/Q21C1VXJ
					More data for this Ligand-Target Pair