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Compile Data Set for Download or QSAR

Found 422 hits with Last Name = 'tomaselli' and Initial = 'kj'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Caspase-3


(Homo sapiens (Human))		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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 7.10n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)

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


BindingDB Entry DOI: 10.7270/Q21835WJ
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)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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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 90n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)

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


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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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 100n/an/an/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was tested against caspase-3 (Csp-3)

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


BindingDB Entry DOI: 10.7270/Q21835WJ
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)


BindingDB Entry DOI: 10.7270/Q21835WJ
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)


BindingDB Entry DOI: 10.7270/Q21835WJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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 1.20n/an/an/an/an/an/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
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 1.20n/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)


BindingDB Entry DOI: 10.7270/Q2KP8198
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-3 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 6.5n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		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 7n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-8

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 7.60n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		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 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-7 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		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 10n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-6 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119264
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20+,25?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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 13n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-3

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119258
PNG
(CHEMBL323322 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...)
Show SMILES CC(C)C(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C21H25N3O5/c1-12(2)19(20(27)23-16-10-18(26)29-21(16)28)24-17(25)11-22-15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16,19,21-22,28H,10-11H2,1-2H3,(H,23,27)(H,24,25)/t16-,19?,21?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-1 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM50119264
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20+,25?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119261
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-propionylamin...)
Show SMILES CC(C)CC(NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H29N3O5/c1-13(2)11-18(22(29)26-19-12-20(27)31-23(19)30)25-21(28)14(3)24-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,13-14,18-19,23-24,30H,11-12H2,1-3H3,(H,25,28)(H,26,29)/t14?,18?,19-,23?/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		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 18n/an/an/an/an/an/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))		BDBM50119264
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20+,25?/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
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

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119218
PNG
(4-Benzyloxycarbonylamino-4-[1-(2-hydroxy-5-oxo-tet...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H31N3O9/c1-13(2)10-16(21(31)25-17-11-19(29)35-22(17)32)24-20(30)15(8-9-18(27)28)26-23(33)34-12-14-6-4-3-5-7-14/h3-7,13,15-17,22,32H,8-12H2,1-2H3,(H,24,30)(H,25,31)(H,26,33)(H,27,28)/t15-,16-,17-,22?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-8 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119267
PNG
(4-[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamo...)
Show SMILES CC(C)CC(NC(=O)[C@H](CCC(O)=O)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17?,18-,20-,25?/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
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

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-1 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
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)


BindingDB Entry DOI: 10.7270/Q2KP8198
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		BDBM50119262
PNG
(4-Methyl-2-[2-(naphthalen-1-ylamino)-acetylamino]-...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H27N3O5/c1-13(2)10-17(21(28)25-18-11-20(27)30-22(18)29)24-19(26)12-23-16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18,22-23,29H,10-12H2,1-2H3,(H,24,26)(H,25,28)/t17?,18-,22?/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-6

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))		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 37n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-6

Bioorg Med Chem Lett 14: 2685-91 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.106
BindingDB Entry DOI: 10.7270/Q2BP027K
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119233
PNG
(CHEMBL101835 | {1-[1-(2-Hydroxy-5-oxo-tetrahydro-f...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H33N3O7/c1-17(2)13-20(24(32)29-22-15-23(31)37-26(22)34)28-25(33)21(14-18-9-5-3-6-10-18)30-27(35)36-16-19-11-7-4-8-12-19/h3-12,17,20-22,26,34H,13-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,35)/t20-,21-,22-,26?/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM50119266
PNG
(1-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...)
Show SMILES CC(C)C(NC(=O)COc1c(ccc2ccccc12)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t15-,18?,22?/m0/s1
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n/an/a 48n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-8 enzyme

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50119245
PNG
(4-(2-Acetylamino-2-carboxy-acetylamino)-4-[1-(2-hy...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(C)=O)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C19H28N4O11/c1-7(2)13(16(29)22-10-6-12(27)34-19(10)33)23-15(28)9(4-5-11(25)26)21-17(30)14(18(31)32)20-8(3)24/h7,9-10,13-14,19,33H,4-6H2,1-3H3,(H,20,24)(H,21,30)(H,22,29)(H,23,28)(H,25,26)(H,31,32)/t9-,10-,13-,14+,19?/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		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 50n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-1 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119266
PNG
(1-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...)
Show SMILES CC(C)C(NC(=O)COc1c(ccc2ccccc12)C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t15-,18?,22?/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-3

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM50119238
PNG
(4-Methyl-2-[3-(naphthalen-1-yloxy)-propionylamino]...)
Show SMILES CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C23H28N2O6/c1-14(2)12-17(22(28)25-18-13-21(27)31-23(18)29)24-20(26)10-11-30-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,23,29H,10-13H2,1-2H3,(H,24,26)(H,25,28)/t17-,18-,23?/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against caspase-3

Bioorg Med Chem Lett 12: 2969-71 (2002)


BindingDB Entry DOI: 10.7270/Q289157S
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)


BindingDB Entry DOI: 10.7270/Q2KP8198
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		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 80n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound required against Caspase-8 enzyme compared to acylated dipeptides

Bioorg Med Chem Lett 12: 2973-5 (2002)


BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
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