Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50029988   

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-1 (Homo sapiens (Human))	BDBM50290014 ((S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...) 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](CC(O)=O)C(O)=O Show InChI InChI=1S/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,17-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290012 ((S)-2-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylam...) Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C21H29N3O7/c1-12(2)18(24-16(25)10-9-14-7-5-4-6-8-14)20(29)22-13(3)19(28)23-15(21(30)31)11-17(26)27/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,30,31)/t13-,15-,18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290009 ((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...) Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	54	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50058529 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	55	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290015 ((S)-4-Oxo-3-{(S)-2-[2-oxo-3-(3-phenyl-propionylami...) Show SMILES C[C@@H](C(=O)N[C@@H](CC(O)=O)C=O)n1cccc(NC(=O)CCc2ccccc2)c1=O Show InChI InChI=1S/C21H23N3O6/c1-14(20(29)22-16(13-25)12-19(27)28)24-11-5-8-17(21(24)30)23-18(26)10-9-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290006 ((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C27H27N3O6/c31-18-21(16-26(34)35)28-25(33)17-30-22(15-20-9-5-2-6-10-20)12-13-23(27(30)36)29-24(32)14-11-19-7-3-1-4-8-19/h1-10,12-13,18,21H,11,14-17H2,(H,28,33)(H,29,32)(H,34,35)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290011 ((S)-4-Oxo-3-{2-[2-oxo-6-phenyl-3-(3-phenyl-propion...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NC(=O)CCc2ccccc2)c1=O)-c1ccccc1)C=O Show InChI InChI=1S/C26H25N3O6/c30-17-20(15-25(33)34)27-24(32)16-29-22(19-9-5-2-6-10-19)13-12-21(26(29)35)28-23(31)14-11-18-7-3-1-4-8-18/h1-10,12-13,17,20H,11,14-16H2,(H,27,32)(H,28,31)(H,33,34)/t20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290005 ((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C=O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O Show InChI InChI=1S/C28H29N3O6/c1-19(27(36)29-22(18-32)17-26(34)35)31-23(16-21-10-6-3-7-11-21)13-14-24(28(31)37)30-25(33)15-12-20-8-4-2-5-9-20/h2-11,13-14,18-19,22H,12,15-17H2,1H3,(H,29,36)(H,30,33)(H,34,35)/t19?,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	Article	970	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290007 ((S)-3-{2-[6-Butyl-2-oxo-3-(3-phenyl-propionylamino...) Show SMILES CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290013 ((S)-4-Oxo-3-{2-[2-oxo-6-phenethyl-3-(3-phenyl-prop...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C28H29N3O6/c32-19-22(17-27(35)36)29-26(34)18-31-23(13-11-20-7-3-1-4-8-20)14-15-24(28(31)37)30-25(33)16-12-21-9-5-2-6-10-21/h1-10,14-15,19,22H,11-13,16-18H2,(H,29,34)(H,30,33)(H,35,36)/t22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290016 ((S)-2-[2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C19H25N3O8/c1-11(2)16(22-19(29)30-10-12-6-4-3-5-7-12)17(26)20-9-14(23)21-13(18(27)28)8-15(24)25/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)/t13-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290008 ((S)-3-{2-[6-Methyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290010 ((S)-4-Oxo-3-{2-[2-oxo-3-(3-phenyl-propionylamino)-...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C20H21N3O6/c24-13-15(11-19(27)28)21-18(26)12-23-10-4-7-16(20(23)29)22-17(25)9-8-14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,27,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair