Compile Data Set for Download or QSAR

Found 30 hits Enz. Inhib. hit(s) with all data for entry = 50008269   

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
Caspase-3 (Homo sapiens (Human))	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072047 (4-(2-Acetylamino-3-carboxy-propionylamino)-4-[1-((...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H30N4O11/c1-8(2)16(19(33)23-12-7-15(30)35-20(12)34)24-17(31)10(4-5-13(26)27)22-18(32)11(6-14(28)29)21-9(3)25/h8,10-12,16,20,34H,4-7H2,1-3H3,(H,21,25)(H,22,32)(H,23,33)(H,24,31)(H,26,27)(H,28,29)/t10-,11-,12-,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072046 ((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072044 (CHEMBL419508 | [(4S,7S,10aS)-4-((S)-2-Hydroxy-5-ox...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCC[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C23H29N3O7/c27-19-12-17(22(30)33-19)24-20(28)18-11-5-9-15-8-4-10-16(21(29)26(15)18)25-23(31)32-13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22,30H,4-5,8-13H2,(H,24,28)(H,25,31)/t15-,16-,17-,18-,22?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072042 (CHEMBL328015 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H27N3O7/c1-11(2)16(23-20(28)29-10-13-7-5-4-6-8-13)18(26)21-12(3)17(25)22-14-9-15(24)30-19(14)27/h4-8,11-12,14,16,19,27H,9-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,28)/t12-,14-,16-,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072054 (CHEMBL318016 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H29N3O7/c1-13(2)18(24-22(30)31-12-14-7-4-3-5-8-14)20(28)25-10-6-9-16(25)19(27)23-15-11-17(26)32-21(15)29/h3-5,7-8,13,15-16,18,21,29H,6,9-12H2,1-2H3,(H,23,27)(H,24,30)/t15-,16-,18-,21?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	87	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072049 (CHEMBL420619 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O7/c1-14(2)19(25-23(31)32-13-15-8-4-3-5-9-15)21(29)26-11-7-6-10-17(26)20(28)24-16-12-18(27)33-22(16)30/h3-5,8-9,14,16-17,19,22,30H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,31)/t16-,17-,19-,22?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072043 (CHEMBL92561 | [(3R,6S,9aR)-3-((S)-2-Hydroxy-5-oxo-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CS[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C21H25N3O7S/c25-17-9-14(20(28)31-17)22-18(26)15-11-32-16-8-4-7-13(19(27)24(15)16)23-21(29)30-10-12-5-2-1-3-6-12/h1-3,5-6,13-16,20,28H,4,7-11H2,(H,22,26)(H,23,29)/t13-,14-,15-,16+,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	159	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072041 (CHEMBL314286 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES C[C@H](N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H27N3O7/c1-13(18(26)22-16-11-17(25)31-20(16)28)24-10-6-5-9-15(19(24)27)23-21(29)30-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20,28H,5-6,9-12H2,1H3,(H,22,26)(H,23,29)/t13-,15-,16-,20?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	186	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072040 (3-Acetylamino-N-{(S)-1-[(S)-1-((S)-2-hydroxy-5-oxo...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C18H28N4O9/c1-7(2)14(22-16(28)10(5-12(24)25)20-9(4)23)17(29)19-8(3)15(27)21-11-6-13(26)31-18(11)30/h7-8,10-11,14,18,30H,5-6H2,1-4H3,(H,19,29)(H,20,23)(H,21,27)(H,22,28)(H,24,25)/t8-,10-,11-,14-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	523	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072040 (3-Acetylamino-N-{(S)-1-[(S)-1-((S)-2-hydroxy-5-oxo...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C18H28N4O9/c1-7(2)14(22-16(28)10(5-12(24)25)20-9(4)23)17(29)19-8(3)15(27)21-11-6-13(26)31-18(11)30/h7-8,10-11,14,18,30H,5-6H2,1-4H3,(H,19,29)(H,20,23)(H,21,27)(H,22,28)(H,24,25)/t8-,10-,11-,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	523	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072045 (CHEMBL92930 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C20H25N3O7/c24-16(21-15-10-17(25)30-19(15)27)11-23-9-5-4-8-14(18(23)26)22-20(28)29-12-13-6-2-1-3-7-13/h1-3,6-7,14-15,19,27H,4-5,8-12H2,(H,21,24)(H,22,28)/t14-,15-,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072049 (CHEMBL420619 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H31N3O7/c1-14(2)19(25-23(31)32-13-15-8-4-3-5-9-15)21(29)26-11-7-6-10-17(26)20(28)24-16-12-18(27)33-22(16)30/h3-5,8-9,14,16-17,19,22,30H,6-7,10-13H2,1-2H3,(H,24,28)(H,25,31)/t16-,17-,19-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.49E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072050 (CHEMBL92407 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-t...) Show SMILES C[C@H](N1CC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H23N3O7/c1-11(16(24)20-14-9-15(23)29-18(14)26)22-8-7-13(17(22)25)21-19(27)28-10-12-5-3-2-4-6-12/h2-6,11,13-14,18,26H,7-10H2,1H3,(H,20,24)(H,21,27)/t11-,13-,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072048 (CHEMBL92017 | [(3R,6S,8aS)-3-((S)-2-Hydroxy-5-oxo-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C20H23N3O7S/c24-16-8-13(19(27)30-16)21-17(25)14-10-31-15-7-6-12(18(26)23(14)15)22-20(28)29-9-11-4-2-1-3-5-11/h1-5,12-15,19,27H,6-10H2,(H,21,25)(H,22,28)/t12-,13-,14-,15-,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072044 (CHEMBL419508 | [(4S,7S,10aS)-4-((S)-2-Hydroxy-5-ox...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCC[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C23H29N3O7/c27-19-12-17(22(30)33-19)24-20(28)18-11-5-9-15-8-4-10-16(21(29)26(15)18)25-23(31)32-13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22,30H,4-5,8-13H2,(H,24,28)(H,25,31)/t15-,16-,17-,18-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072051 (CHEMBL92338 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C18H21N3O7/c22-14(19-13-8-15(23)28-17(13)25)9-21-7-6-12(16(21)24)20-18(26)27-10-11-4-2-1-3-5-11/h1-5,12-13,17,25H,6-10H2,(H,19,22)(H,20,26)/t12-,13-,17?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072043 (CHEMBL92561 | [(3R,6S,9aR)-3-((S)-2-Hydroxy-5-oxo-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CS[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C21H25N3O7S/c25-17-9-14(20(28)31-17)22-18(26)15-11-32-16-8-4-7-13(19(27)24(15)16)23-21(29)30-10-12-5-2-1-3-6-12/h1-3,5-6,13-16,20,28H,4,7-11H2,(H,22,26)(H,23,29)/t13-,14-,15-,16+,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072051 (CHEMBL92338 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C18H21N3O7/c22-14(19-13-8-15(23)28-17(13)25)9-21-7-6-12(16(21)24)20-18(26)27-10-11-4-2-1-3-5-11/h1-5,12-13,17,25H,6-10H2,(H,19,22)(H,20,26)/t12-,13-,17?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072041 (CHEMBL314286 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES C[C@H](N1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C21H27N3O7/c1-13(18(26)22-16-11-17(25)31-20(16)28)24-10-6-5-9-15(19(24)27)23-21(29)30-12-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20,28H,5-6,9-12H2,1H3,(H,22,26)(H,23,29)/t13-,15-,16-,20?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072046 ((S)-3-Acetylamino-N-[(3R,6S,9aR)-3-((S)-2-hydroxy-...) Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H26N4O9S/c1-8(24)20-10(5-14(25)26)16(28)21-9-3-2-4-13-23(18(9)30)12(7-33-13)17(29)22-11-6-15(27)32-19(11)31/h9-13,19,31H,2-7H2,1H3,(H,20,24)(H,21,28)(H,22,29)(H,25,26)/t9-,10-,11-,12-,13+,19?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072054 (CHEMBL318016 | {(S)-1-[(S)-2-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C22H29N3O7/c1-13(2)18(24-22(30)31-12-14-7-4-3-5-8-14)20(28)25-10-6-9-16(25)19(27)23-15-11-17(26)32-21(15)29/h3-5,7-8,13,15-16,18,21,29H,6,9-12H2,1-2H3,(H,23,27)(H,24,30)/t15-,16-,18-,21?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072053 ((S)-2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propiony...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N4O8/c1-11(2)19(22(33)24-12(3)20(31)26-17-10-18(30)35-23(17)34)27-21(32)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,23,29,34H,9-10H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t12-,16-,17-,19-,23?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072053 ((S)-2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propiony...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C23H32N4O8/c1-11(2)19(22(33)24-12(3)20(31)26-17-10-18(30)35-23(17)34)27-21(32)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,23,29,34H,9-10H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t12-,16-,17-,19-,23?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-1 (Mus musculus)	BDBM50072052 (CHEMBL96496 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C19H23N3O7/c23-15(20-14-9-16(24)29-18(14)26)10-22-8-4-7-13(17(22)25)21-19(27)28-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,18,26H,4,7-11H2,(H,20,23)(H,21,27)/t13-,14-,18?/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against Caspase-1 using Ac-TyrValAlaAsp-amc as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072042 (CHEMBL328015 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C20H27N3O7/c1-11(2)16(23-20(28)29-10-13-7-5-4-6-8-13)18(26)21-12(3)17(25)22-14-9-15(24)30-19(14)27/h4-8,11-12,14,16,19,27H,9-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,28)/t12-,14-,16-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072045 (CHEMBL92930 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C20H25N3O7/c24-16(21-15-10-17(25)30-19(15)27)11-23-9-5-4-8-14(18(23)26)22-20(28)29-12-13-6-2-1-3-7-13/h1-3,6-7,14-15,19,27H,4-5,8-12H2,(H,21,24)(H,22,28)/t14-,15-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072048 (CHEMBL92017 | [(3R,6S,8aS)-3-((S)-2-Hydroxy-5-oxo-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CS[C@H]2CC[C@H](NC(=O)OCc3ccccc3)C(=O)N12 Show InChI InChI=1S/C20H23N3O7S/c24-16-8-13(19(27)30-16)21-17(25)14-10-31-15-7-6-12(18(26)23(14)15)22-20(28)29-9-11-4-2-1-3-5-11/h1-5,12-15,19,27H,6-10H2,(H,21,25)(H,22,28)/t12-,13-,14-,15-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072052 (CHEMBL96496 | {(S)-1-[((S)-2-Hydroxy-5-oxo-tetrahy...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CCC[C@H](NC(=O)OCc2ccccc2)C1=O Show InChI InChI=1S/C19H23N3O7/c23-15(20-14-9-16(24)29-18(14)26)10-22-8-4-7-13(17(22)25)21-19(27)28-11-12-5-2-1-3-6-12/h1-3,5-6,13-14,18,26H,4,7-11H2,(H,20,23)(H,21,27)/t13-,14-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50072050 (CHEMBL92407 | {(S)-1-[(S)-1-((S)-2-Hydroxy-5-oxo-t...) Show SMILES C[C@H](N1CC[C@H](NC(=O)OCc2ccccc2)C1=O)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C19H23N3O7/c1-11(16(24)20-14-9-15(23)29-18(14)26)22-8-7-13(17(22)25)21-19(27)28-10-12-5-3-2-4-6-12/h2-6,11,13-14,18,26H,7-10H2,1H3,(H,20,24)(H,21,27)/t11-,13-,14-,18?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Idun Pharmaceuticals Curated by ChEMBL					Assay Description Inhibitory activity against human Caspase-3 using Ac-AspGluValAsp as substrate				Bioorg Med Chem Lett 8: 2757-62 (1999) BindingDB Entry DOI: 10.7270/Q2KP8198
					More data for this Ligand-Target Pair