Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 5396   

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 B (Homo sapiens (Human))	BDBM86095 (2-Cyanopyrrolidine Derivative, 24) Show SMILES CC(C)CC(NC(=O)C(=C\c1ccccc1)\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C26H29N3O2/c1-19(2)16-24(26(31)29-15-9-14-22(29)18-27)28-25(30)23(21-12-7-4-8-13-21)17-20-10-5-3-6-11-20/h3-8,10-13,17,19,22,24H,9,14-16H2,1-2H3,(H,28,30)/b23-17+/t22-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.30E+3	-29.9	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86096 (2-Cyanopyrrolidine Derivative, 25) Show SMILES CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C18H23N3O2/c1-13(2)11-16(18(23)21-10-6-9-15(21)12-19)20-17(22)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-11H2,1-2H3,(H,20,22)/t15-,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.60E+3	-28.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86094 (2-Cyanopyrrolidine Derivative, 23) Show SMILES COc1ccc(\C=C\C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C#N)cc1 |r| Show InChI InChI=1S/C21H27N3O3/c1-15(2)13-19(21(26)24-12-4-5-17(24)14-22)23-20(25)11-8-16-6-9-18(27-3)10-7-16/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,23,25)/b11-8+/t17-,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.70E+4	-23.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86099 (2-Cyanopyrrolidine Derivative, 28) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)C(=C\c1ccccc1)\c1ccccc1 |r| Show InChI InChI=1S/C29H27N3O2/c30-21-25-17-10-18-32(25)29(34)27(20-23-13-6-2-7-14-23)31-28(33)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h1-9,11-16,19,25,27H,10,17-18,20H2,(H,31,33)/b26-19+/t25-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.50E+4	-23.4	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86093 (2-Cyanopyrrolidine Derivative, 22) Show SMILES CC(C)CC(NC(=O)\C=C\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H25N3O2/c1-15(2)13-18(20(25)23-12-6-9-17(23)14-21)22-19(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-18H,6,9,12-13H2,1-2H3,(H,22,24)/b11-10+/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.50E+4	-23.1	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86094 (2-Cyanopyrrolidine Derivative, 23) Show SMILES COc1ccc(\C=C\C(=O)NC(CC(C)C)C(=O)N2CCC[C@H]2C#N)cc1 |r| Show InChI InChI=1S/C21H27N3O3/c1-15(2)13-19(21(26)24-12-4-5-17(24)14-22)23-20(25)11-8-16-6-9-18(27-3)10-7-16/h6-11,15,17,19H,4-5,12-13H2,1-3H3,(H,23,25)/b11-8+/t17-,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.20E+4	-22.9	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86097 (2-Cyanopyrrolidine Derivative, 26) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)\C=C\c1ccccc1 |r| Show InChI InChI=1S/C23H23N3O2/c24-17-20-12-7-15-26(20)23(28)21(16-19-10-5-2-6-11-19)25-22(27)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,20-21H,7,12,15-16H2,(H,25,27)/b14-13+/t20-,21?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86098 (2-Cyanopyrrolidine Derivative, 27) Show SMILES COc1ccc(\C=C\C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1 |r| Show InChI InChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86099 (2-Cyanopyrrolidine Derivative, 28) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)C(=C\c1ccccc1)\c1ccccc1 |r| Show InChI InChI=1S/C29H27N3O2/c30-21-25-17-10-18-32(25)29(34)27(20-23-13-6-2-7-14-23)31-28(33)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h1-9,11-16,19,25,27H,10,17-18,20H2,(H,31,33)/b26-19+/t25-,27?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86096 (2-Cyanopyrrolidine Derivative, 25) Show SMILES CC(C)CC(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C18H23N3O2/c1-13(2)11-16(18(23)21-10-6-9-15(21)12-19)20-17(22)14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-11H2,1-2H3,(H,20,22)/t15-,16?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86095 (2-Cyanopyrrolidine Derivative, 24) Show SMILES CC(C)CC(NC(=O)C(=C\c1ccccc1)\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C26H29N3O2/c1-19(2)16-24(26(31)29-15-9-14-22(29)18-27)28-25(30)23(21-12-7-4-8-13-21)17-20-10-5-3-6-11-20/h3-8,10-13,17,19,22,24H,9,14-16H2,1-2H3,(H,28,30)/b23-17+/t22-,24?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86093 (2-Cyanopyrrolidine Derivative, 22) Show SMILES CC(C)CC(NC(=O)\C=C\c1ccccc1)C(=O)N1CCC[C@H]1C#N |r| Show InChI InChI=1S/C20H25N3O2/c1-15(2)13-18(20(25)23-12-6-9-17(23)14-21)22-19(24)11-10-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,17-18H,6,9,12-13H2,1-2H3,(H,22,24)/b11-10+/t17-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86100 (2-Cyanopyrrolidine Derivative, 29) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)c1ccccc1 |r| Show InChI InChI=1S/C21H21N3O2/c22-15-18-12-7-13-24(18)21(26)19(14-16-8-3-1-4-9-16)23-20(25)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-14H2,(H,23,25)/t18-,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86098 (2-Cyanopyrrolidine Derivative, 27) Show SMILES COc1ccc(\C=C\C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1 |r| Show InChI InChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86097 (2-Cyanopyrrolidine Derivative, 26) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)\C=C\c1ccccc1 |r| Show InChI InChI=1S/C23H23N3O2/c24-17-20-12-7-15-26(20)23(28)21(16-19-10-5-2-6-11-19)25-22(27)14-13-18-8-3-1-4-9-18/h1-6,8-11,13-14,20-21H,7,12,15-16H2,(H,25,27)/b14-13+/t20-,21?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM86100 (2-Cyanopyrrolidine Derivative, 29) Show SMILES O=C(NC(Cc1ccccc1)C(=O)N1CCC[C@H]1C#N)c1ccccc1 |r| Show InChI InChI=1S/C21H21N3O2/c22-15-18-12-7-13-24(18)21(26)19(14-16-8-3-1-4-9-16)23-20(25)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-14H2,(H,23,25)/t18-,19?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.7	n/a	n/a	n/a	n/a	n/a	6.0	23
The M S University of Baroda					Assay Description The fluorescence for the assay was monitored on a Varian Gemini spectrofluorometer with the excitation and emission wavelengths at 380 and 440nm. Th...				J Enzyme Inhib Med Chem 23: 190-7 (2008) Article DOI: 10.1080/14756360701504842 BindingDB Entry DOI: 10.7270/Q2DV1HFC
					More data for this Ligand-Target Pair