Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50029458   

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))	BDBM50284727 (3-Allyloxycarbonylamino-5-(3-cyclohexyl-propionylo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCC1CCCCC1 Show InChI InChI=1S/C18H27NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2,13-14H,1,3-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284732 (3-Allyloxycarbonylamino-4-oxo-5-phenethylamino-pen...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCCc1ccccc1 Show InChI InChI=1S/C17H22N2O5/c1-2-10-24-17(23)19-14(11-16(21)22)15(20)12-18-9-8-13-6-4-3-5-7-13/h2-7,14,18H,1,8-12H2,(H,19,23)(H,21,22)/t14-/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	4.40E+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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284724 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propiony...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C18H21NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,19,24)(H,21,22)/t14-/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	2.00E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284722 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenoxy-propion...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCOc1ccccc1 Show InChI InChI=1S/C18H21NO8/c1-2-9-26-18(24)19-14(11-16(21)22)15(20)12-27-17(23)8-10-25-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,19,24)(H,21,22)/t14-/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	2.30E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284718 (3-Benzyloxycarbonylamino-4-oxo-5-(3-phenyl-propoxy...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COCCCc1ccccc1 Show InChI InChI=1S/C22H25NO6/c24-20(16-28-13-7-12-17-8-3-1-4-9-17)19(14-21(25)26)23-22(27)29-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,27)(H,25,26)/t19-/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	2.40E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284726 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propylsu...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C18H23NO5S/c1-2-10-24-18(23)19-15(12-17(21)22)16(20)13-25-11-6-9-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2,(H,19,23)(H,21,22)/t15-/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	2.70E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50281182 (3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...) 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)CCCCc1ccccc1 Show InChI InChI=1S/C33H44N4O8/c1-20(2)30(37-32(44)27(35-22(4)38)18-24-14-16-25(39)17-15-24)33(45)34-21(3)31(43)36-26(19-29(41)42)28(40)13-9-8-12-23-10-6-5-7-11-23/h5-7,10-11,14-17,20-21,26-27,30,39H,8-9,12-13,18-19H2,1-4H3,(H,34,45)(H,35,38)(H,36,43)(H,37,44)(H,41,42)/t21-,26-,27-,30-/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	4.20E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284731 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propylam...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCCCc1ccccc1 Show InChI InChI=1S/C18H24N2O5/c1-2-11-25-18(24)20-15(12-17(22)23)16(21)13-19-10-6-9-14-7-4-3-5-8-14/h2-5,7-8,15,19H,1,6,9-13H2,(H,20,24)(H,22,23)/t15-/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	6.70E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284723 (3-Allyloxycarbonylamino-5-(benzyl-phenethyl-amino)...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CN(CCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C24H28N2O5/c1-2-15-31-24(30)25-21(16-23(28)29)22(27)18-26(17-20-11-7-4-8-12-20)14-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2,(H,25,30)(H,28,29)/t21-/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	6.80E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284729 (3-Allyloxycarbonylamino-5-(1,2-diphenyl-ethylamino...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNC(Cc1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H26N2O5/c1-2-13-30-23(29)25-20(15-22(27)28)21(26)16-24-19(18-11-7-4-8-12-18)14-17-9-5-3-6-10-17/h2-12,19-20,24H,1,13-16H2,(H,25,29)(H,27,28)/t19?,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	Article	7.00E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284725 (3-Allyloxycarbonylamino-5-benzylcarbamoyloxy-4-oxo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)NCc1ccccc1 Show InChI InChI=1S/C17H20N2O7/c1-2-8-25-17(24)19-13(9-15(21)22)14(20)11-26-16(23)18-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,18,23)(H,19,24)(H,21,22)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	7.40E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284719 ((S)-3-Allyloxycarbonylamino-4-oxo-5-[(E)-(3-phenyl...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)C=Cc1ccccc1 |w:19.19| Show InChI InChI=1S/C18H19NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2-9,14H,1,10-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	9.00E+4	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284721 (3-Allyloxycarbonylamino-5-benzylamino-4-oxo-pentan...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCc1ccccc1 Show InChI InChI=1S/C16H20N2O5/c1-2-8-23-16(22)18-13(9-15(20)21)14(19)11-17-10-12-6-4-3-5-7-12/h2-7,13,17H,1,8-11H2,(H,18,22)(H,20,21)/t13-/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+5	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284720 (3-Allyloxycarbonylamino-4-oxo-8-phenyl-octanoic ac...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CCCCc1ccccc1 Show InChI InChI=1S/C18H23NO5/c1-2-12-24-18(23)19-15(13-17(21)22)16(20)11-7-6-10-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2,(H,19,23)(H,21,22)/t15-/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+5	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284728 (3-Allyloxycarbonylamino-5-(methyl-phenethyl-amino)...) Show SMILES CN(CCc1ccccc1)CC(=O)[C@H](CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C18H24N2O5/c1-3-11-25-18(24)19-15(12-17(22)23)16(21)13-20(2)10-9-14-7-5-4-6-8-14/h3-8,15H,1,9-13H2,2H3,(H,19,24)(H,22,23)/t15-/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+5	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284730 (3-Allyloxycarbonylamino-5-(benzhydryl-amino)-4-oxo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H24N2O5/c1-2-13-29-22(28)24-18(14-20(26)27)19(25)15-23-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,18,21,23H,1,13-15H2,(H,24,28)(H,26,27)/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+5	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 (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair