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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with Target = 'Caspase-1' AND taxid = 10090   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Caspase-1


(Mus musculus)
BDBM50199769
PNG
((S)-3-((1S,9S)-9-(isoquinoline-1-carboxamido)-6,10...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12)C=O
Show InChI InChI=1S/C24H25N5O7/c30-13-15(12-20(32)33)26-22(34)18-6-3-11-28-19(31)8-7-17(24(36)29(18)28)27-23(35)21-16-5-2-1-4-14(16)9-10-25-21/h1-2,4-5,9-10,13,15,17-18H,3,6-8,11-12H2,(H,26,34)(H,27,35)(H,32,33)/t15-,17-,18-/m0/s1
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7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM10355
PNG
((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...)
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
Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1
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9n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50324952
PNG
((R)-2-((S)-2-isopropyl-4-(2-(2-methyl-1H-indol-3-y...)
Show SMILES CC(C)[C@H](CC(=O)NCCc1c(C)[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H29N3O5/c1-13(2)18(22(30)25-15(12-26)10-21(28)29)11-20(27)23-9-8-16-14(3)24-19-7-5-4-6-17(16)19/h4-7,12-13,15,18,24H,8-11H2,1-3H3,(H,23,27)(H,25,30)(H,28,29)/t15-,18-/m0/s1
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13.4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50324948
PNG
((R)-2-((S)-2-isopropyl-4-oxo-4-(2-(quinolin-5-yl)e...)
Show SMILES CC(C)[C@H](CC(=O)NCCc1cccc2ncccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)18(22(30)25-16(13-26)11-21(28)29)12-20(27)24-10-8-15-5-3-7-19-17(15)6-4-9-23-19/h3-7,9,13-14,16,18H,8,10-12H2,1-2H3,(H,24,27)(H,25,30)(H,28,29)/t16-,18-/m0/s1
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14.4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50324958
PNG
((S)-3-((S)-2-isopropyl-4-(2-(2-methyl-1H-benzo[d]i...)
Show SMILES CC(C)[C@H](CC(=O)NCCn1c(C)nc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C21H28N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
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18.7n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of mouse ICE


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133876
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cccc2ccccc12
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-16-8-12-22-10-4-6-14-24(22)28)32(39)33-25(17-30(37)38)26(35)18-40-27-15-7-11-21-9-3-5-13-23(21)27/h3-16,20,25,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t25-,31-/m0/s1
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70n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133879
PNG
((S)-5-(Biphenyl-4-yloxy)-3-{(S)-3-methyl-2-[2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C34H34N2O7/c1-22(2)33(36-31(38)21-43-30-14-8-12-25-11-6-7-13-27(25)30)34(41)35-28(19-32(39)40)29(37)20-42-26-17-15-24(16-18-26)23-9-4-3-5-10-23/h3-18,22,28,33H,19-21H2,1-2H3,(H,35,41)(H,36,38)(H,39,40)/t28-,33-/m0/s1
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2.68E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50133889
PNG
((S)-3-{(S)-3-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H32N2O7/c1-20(2)31(34-29(36)19-41-28-13-7-11-22-9-5-6-12-25(22)28)32(39)33-26(17-30(37)38)27(35)18-40-24-15-14-21-8-3-4-10-23(21)16-24/h3-16,20,26,31H,17-19H2,1-2H3,(H,33,39)(H,34,36)(H,37,38)/t26-,31-/m0/s1
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3.17E+3n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against Murine caspase-1 (mCsp-1)


Bioorg Med Chem Lett 13: 3623-6 (2003)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072053
PNG
((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
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n/an/a 4.60n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50145661
PNG
((S)-3-{(S)-4-Methyl-2-[(naphthalen-1-ylaminooxalyl...)
Show SMILES CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H25N3O6/c1-13(2)10-18(20(29)23-15(12-26)11-19(27)28)25-22(31)21(30)24-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,12-13,15,18H,10-11H2,1-2H3,(H,23,29)(H,24,30)(H,25,31)(H,27,28)/t15-,18-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards mouse Caspase-1


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50145622
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-ylamino)-ac...)
Show SMILES CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H27N3O5/c1-14(2)10-19(22(30)24-16(13-26)11-21(28)29)25-20(27)12-23-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,13-14,16,19,23H,10-12H2,1-2H3,(H,24,30)(H,25,27)(H,28,29)/t16-,19-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards mouse Caspase-1


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072044
PNG
(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
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n/an/a 36n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072042
PNG
(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
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n/an/a 64n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072047
PNG
(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
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n/an/a 71n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072054
PNG
(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
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n/an/a 87n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072049
PNG
(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
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n/an/a 95n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072043
PNG
(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
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n/an/a 159n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072041
PNG
(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
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n/an/a 186n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072040
PNG
(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
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n/an/a 523n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50145670
PNG
((S)-3-{(S)-4-Methyl-2-[2-(naphthalen-1-yloxy)-acet...)
Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H26N2O6/c1-14(2)10-18(22(29)23-16(12-25)11-21(27)28)24-20(26)13-30-19-9-5-7-15-6-3-4-8-17(15)19/h3-9,12,14,16,18H,10-11,13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/t16-,18-/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards mouse Caspase-1


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072045
PNG
(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
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n/an/a 1.68E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072050
PNG
(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
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n/an/a 3.70E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072048
PNG
(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
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n/an/a 4.80E+3n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-4


(Mus musculus)
BDBM50302107
PNG
(CHEMBL567893 | Grassystatin A)
Show SMILES COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C58H95N9O16/c1-30(2)25-38(43(69)29-45(71)64-46(36(12)68)52(74)60-35(11)54(76)66(15)42(27-37-21-18-17-19-22-37)55(77)67-24-20-23-41(67)56(78)81-16)61-51(73)40(28-44(59)70)62-50(72)39(26-31(3)4)63-53(75)48(33(7)8)82-58(80)49(34(9)10)83-57(79)47(32(5)6)65(13)14/h17-19,21-22,30-36,38-43,46-49,68-69H,20,23-29H2,1-16H3,(H2,59,70)(H,60,74)(H,61,73)(H,62,72)(H,63,75)(H,64,71)/t35-,36+,38-,39-,40-,41-,42+,43-,46-,47-,48+,49-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of mouse caspase 11 after 10 to 15 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072051
PNG
(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
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n/an/a>1.00E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072046
PNG
((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
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n/an/a 1.04E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Caspase-1


(Mus musculus)
BDBM50072052
PNG
(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
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n/an/a 3.70E+4n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair