Compile Data Set for Download or QSAR
Found 24 Enz. Inhib. hit(s) with all data for entry = 50029459
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284744(3-Allyloxycarbonylamino-5-[3-(1H-imidazol-2-yl)-na...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
Show InChI InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)/t17-/m0/s1
Affinity DataKi:  90nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284735(3-Allyloxycarbonylamino-5-(3-carbamoyl-naphthalen-...)
Show SMILES NC(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C20H20N2O7/c1-2-7-28-20(27)22-15(10-18(24)25)16(23)11-29-17-9-13-6-4-3-5-12(13)8-14(17)19(21)26/h2-6,8-9,15H,1,7,10-11H2,(H2,21,26)(H,22,27)(H,24,25)
Affinity DataKi:  320nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284734(3-Allyloxycarbonylamino-4-oxo-5-(3-phenylcarbamoyl...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H24N2O7/c1-2-12-34-26(33)28-21(15-24(30)31)22(29)16-35-23-14-18-9-7-6-8-17(18)13-20(23)25(32)27-19-10-4-3-5-11-19/h2-11,13-14,21H,1,12,15-16H2,(H,27,32)(H,28,33)(H,30,31)
Affinity DataKi:  500nMAssay Description:Binding affinity determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284733(3-Allyloxycarbonylamino-5-(3-cyano-naphthalen-2-yl...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C#N
Show InChI InChI=1S/C20H18N2O6/c1-2-7-27-20(26)22-16(10-19(24)25)17(23)12-28-18-9-14-6-4-3-5-13(14)8-15(18)11-21/h2-6,8-9,16H,1,7,10,12H2,(H,22,26)(H,24,25)
Affinity DataKi:  620nMAssay Description:Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284740(3-Allyloxycarbonylamino-5-(3-hydroxymethyl-naphtha...)
Show SMILES OCc1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C20H21NO7/c1-2-7-27-20(26)21-16(10-19(24)25)17(23)12-28-18-9-14-6-4-3-5-13(14)8-15(18)11-22/h2-6,8-9,16,22H,1,7,10-12H2,(H,21,26)(H,24,25)
Affinity DataKi:  1.20E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50213208(CHEMBL3143890)
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)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1
Affinity DataKi:  1.70E+3nMAssay Description:Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284745(3-Allyloxycarbonylamino-5-(4-carbamoyl-biphenyl-3-...)
Show SMILES NC(=O)c1ccc(cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C)-c1ccccc1
Show InChI InChI=1S/C22H22N2O7/c1-2-10-30-22(29)24-17(12-20(26)27)18(25)13-31-19-11-15(8-9-16(19)21(23)28)14-6-4-3-5-7-14/h2-9,11,17H,1,10,12-13H2,(H2,23,28)(H,24,29)(H,26,27)
Affinity DataKi:  2.00E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284741(3-(3-Allyloxycarbonylamino-4-carboxy-2-oxo-butoxy)...)
Show SMILES COC(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C21H21NO8/c1-3-8-29-21(27)22-16(11-19(24)25)17(23)12-30-18-10-14-7-5-4-6-13(14)9-15(18)20(26)28-2/h3-7,9-10,16H,1,8,11-12H2,2H3,(H,22,27)(H,24,25)
Affinity DataKi:  2.60E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284743(3-Allyloxycarbonylamino-4-oxo-5-phenoxy-pentanoic ...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1ccccc1
Show InChI InChI=1S/C15H17NO6/c1-2-8-21-15(20)16-12(9-14(18)19)13(17)10-22-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,16,20)(H,18,19)
Affinity DataKi:  2.70E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284748(3-Allyloxycarbonylamino-5-(2-carbamoyl-phenoxy)-4-...)
Show SMILES NC(=O)c1ccccc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C16H18N2O7/c1-2-7-24-16(23)18-11(8-14(20)21)12(19)9-25-13-6-4-3-5-10(13)15(17)22/h2-6,11H,1,7-9H2,(H2,17,22)(H,18,23)(H,20,21)
Affinity DataKi:  3.80E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284749(3-Allyloxycarbonylamino-5-(naphthalen-2-yloxy)-4-o...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C19H19NO6/c1-2-9-25-19(24)20-16(11-18(22)23)17(21)12-26-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10,16H,1,9,11-12H2,(H,20,24)(H,22,23)
Affinity DataKi:  4.00E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284739(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
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)COc1ccccc1
Show InChI InChI=1S/C27H33N3O8/c1-17(2)24(30-27(36)38-15-19-10-6-4-7-11-19)26(35)28-18(3)25(34)29-21(14-23(32)33)22(31)16-37-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,36)(H,32,33)
Affinity DataKi:  4.90E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284747(3-Allyloxycarbonylamino-5-(naphthalen-1-yloxy)-4-o...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C19H19NO6/c1-2-10-25-19(24)20-15(11-18(22)23)16(21)12-26-17-9-5-7-13-6-3-4-8-14(13)17/h2-9,15H,1,10-12H2,(H,20,24)(H,22,23)
Affinity DataKi:  9.50E+3nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284737(3-Allyloxycarbonylamino-5-(1-carbamoyl-naphthalen-...)
Show SMILES NC(=O)c1c(OCC(=O)C(CC(O)=O)NC(=O)OCC=C)ccc2ccccc12
Show InChI InChI=1S/C20H20N2O7/c1-2-9-28-20(27)22-14(10-17(24)25)15(23)11-29-16-8-7-12-5-3-4-6-13(12)18(16)19(21)26/h2-8,14H,1,9-11H2,(H2,21,26)(H,22,27)(H,24,25)
Affinity DataKi: >1.80E+4nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284736(3-Allyloxycarbonylamino-5-(2-carbamoyl-naphthalen-...)
Show SMILES NC(=O)c1ccc2ccccc2c1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C20H20N2O7/c1-2-9-28-20(27)22-15(10-17(24)25)16(23)11-29-18-13-6-4-3-5-12(13)7-8-14(18)19(21)26/h2-8,15H,1,9-11H2,(H2,21,26)(H,22,27)(H,24,25)
Affinity DataKi: >2.20E+4nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284738(3-Allyloxycarbonylamino-5-(3-dimethylcarbamoyl-nap...)
Show SMILES CN(C)C(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C22H24N2O7/c1-4-9-30-22(29)23-17(12-20(26)27)18(25)13-31-19-11-15-8-6-5-7-14(15)10-16(19)21(28)24(2)3/h4-8,10-11,17H,1,9,12-13H2,2-3H3,(H,23,29)(H,26,27)
Affinity DataKi: >2.80E+4nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284746(3-Allyloxycarbonylamino-6-[3-(1H-imidazol-2-yl)-na...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CCc1cc2ccccc2cc1-c1ncc[nH]1
Show InChI InChI=1S/C23H23N3O5/c1-2-11-31-23(30)26-19(14-21(28)29)20(27)8-7-17-12-15-5-3-4-6-16(15)13-18(17)22-24-9-10-25-22/h2-6,9-10,12-13,19H,1,7-8,11,14H2,(H,24,25)(H,26,30)(H,28,29)/t19-/m0/s1
Affinity DataKi: >1.00E+5nMAssay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284733(3-Allyloxycarbonylamino-5-(3-cyano-naphthalen-2-yl...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C#N
Show InChI InChI=1S/C20H18N2O6/c1-2-7-27-20(26)22-16(10-19(24)25)17(23)12-28-18-9-14-6-4-3-5-13(14)8-15(18)11-21/h2-6,8-9,16H,1,7,10,12H2,(H,22,26)(H,24,25)
Affinity DataKoff:  4.50E+3s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284739(3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...)
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)COc1ccccc1
Show InChI InChI=1S/C27H33N3O8/c1-17(2)24(30-27(36)38-15-19-10-6-4-7-11-19)26(35)28-18(3)25(34)29-21(14-23(32)33)22(31)16-37-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,36)(H,32,33)
Affinity DataKoff:  1.10s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50450287(CHEMBL31061)
Show SMILES NC(=O)c1cc(ccc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C)-c1ccccc1
Show InChI InChI=1S/C22H22N2O7/c1-2-10-30-22(29)24-17(12-20(26)27)18(25)13-31-19-9-8-15(11-16(19)21(23)28)14-6-4-3-5-7-14/h2-9,11,17H,1,10,12-13H2,(H2,23,28)(H,24,29)(H,26,27)
Affinity DataKoff:  3.40E+3s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50213208(CHEMBL3143890)
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)COc1cc2ccccc2cc1C(N)=O
Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1
Affinity DataKoff:  4.30s-1Assay Description:Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membraneMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284744(3-Allyloxycarbonylamino-5-[3-(1H-imidazol-2-yl)-na...)
Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1
Show InChI InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)/t17-/m0/s1
Affinity DataKoff:  1.20E+4s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284735(3-Allyloxycarbonylamino-5-(3-carbamoyl-naphthalen-...)
Show SMILES NC(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C
Show InChI InChI=1S/C20H20N2O7/c1-2-7-28-20(27)22-15(10-18(24)25)16(23)11-29-17-9-13-6-4-3-5-12(13)8-14(17)19(21)26/h2-6,8-9,15H,1,7,10-11H2,(H2,21,26)(H,22,27)(H,24,25)
Affinity DataKoff:  5.60E+3s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article
TargetCaspase-1(Homo sapiens (Human))
TBA

Curated by ChEMBL
LigandPNGBDBM50284734(3-Allyloxycarbonylamino-4-oxo-5-(3-phenylcarbamoyl...)
Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1
Show InChI InChI=1S/C26H24N2O7/c1-2-12-34-26(33)28-21(15-24(30)31)22(29)16-35-23-14-18-9-7-6-8-17(18)13-20(23)25(32)27-19-10-4-3-5-11-19/h2-11,13-14,21H,1,12,15-16H2,(H,27,32)(H,28,33)(H,30,31)
Affinity DataKoff:  4.10E+3s-1Assay Description:Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as KonMore data for this Ligand-Target Pair
In DepthDetails Article