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Compile Data Set for Download or QSAR

Found 193 hits with Last Name = 'robinson' and Initial = 'ed'   
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
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)


Article DOI: 10.1016/s0960-894x(03)00755-8
BindingDB Entry DOI: 10.7270/Q21835WJ
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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 enzyme compared to acylated dipeptides


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


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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-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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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-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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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-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-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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(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 87n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119260
PNG
(CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...)
Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1
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n/an/a 127n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-7


(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 130n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Caspase-7 enzyme


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


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
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 135n/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-3


(Homo sapiens (Human))
BDBM50119234
PNG
(4-Methyl-2-[2-(naphthalen-1-yloxy)-acetylamino]-pe...)
Show SMILES CC(C)C[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H26N2O6/c1-13(2)10-16(21(27)24-17-11-20(26)30-22(17)28)23-19(25)12-29-18-9-5-7-14-6-3-4-8-15(14)18/h3-9,13,16-17,22,28H,10-12H2,1-2H3,(H,23,25)(H,24,27)/t16-,17-,22?/m0/s1
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n/an/a 135n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-9


(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 160n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-9


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))
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 179n/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))
BDBM50119257
PNG
(3-{[1-(2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbam...)
Show SMILES CC(C)C(NC(=O)COc1cc2ccccc2cc1C(O)=O)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H24N2O8/c1-11(2)19(20(27)23-15-9-18(26)32-22(15)30)24-17(25)10-31-16-8-13-6-4-3-5-12(13)7-14(16)21(28)29/h3-8,11,15,19,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t15-,19?,22?/m0/s1
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n/an/a 200n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119260
PNG
(CHEMBL100559 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...)
Show SMILES CC(C)C(NC(=O)COc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H24F3N3O8S/c1-11(2)19(20(31)26-15-9-18(30)36-21(15)32)27-17(29)10-35-16-8-4-5-12-13(16)6-3-7-14(12)28-37(33,34)22(23,24)25/h3-8,11,15,19,21,28,32H,9-10H2,1-2H3,(H,26,31)(H,27,29)/t15-,19?,21?/m0/s1
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n/an/a 207n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-9


(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 230n/an/an/an/an/an/a



Idun Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human Caspase-9


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-3


(Homo sapiens (Human))
BDBM50119259
PNG
(4-Methyl-2-[2-(3-phenoxy-phenylamino)-acetylamino]...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/t19?,20-,24?/m0/s1
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n/an/a 230n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50119254
PNG
(CHEMBL317246 | N-(2-Hydroxy-5-oxo-tetrahydro-furan...)
Show SMILES CC(C)C(NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C22H26N2O6/c1-13(2)20(21(27)23-16-12-19(26)30-22(16)28)24-18(25)10-11-29-17-9-5-7-14-6-3-4-8-15(14)17/h3-9,13,16,20,22,28H,10-12H2,1-2H3,(H,23,27)(H,24,25)/t16-,20?,22?/m0/s1
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n/an/a 250n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50119259
PNG
(4-Methyl-2-[2-(3-phenoxy-phenylamino)-acetylamino]...)
Show SMILES CC(C)CC(NC(=O)CNc1cccc(Oc2ccccc2)c1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C24H29N3O6/c1-15(2)11-19(23(30)27-20-13-22(29)33-24(20)31)26-21(28)14-25-16-7-6-10-18(12-16)32-17-8-4-3-5-9-17/h3-10,12,15,19-20,24-25,31H,11,13-14H2,1-2H3,(H,26,28)(H,27,30)/t19?,20-,24?/m0/s1
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n/an/a 308n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-6


(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 310n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50119255
PNG
(2-[2-(2,3-Diphenyl-propylamino)-acetylamino]-4-met...)
Show SMILES CC(C)CC(NC(=O)CNCC(Cc1ccccc1)c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
Show InChI InChI=1S/C27H35N3O5/c1-18(2)13-22(26(33)30-23-15-25(32)35-27(23)34)29-24(31)17-28-16-21(20-11-7-4-8-12-20)14-19-9-5-3-6-10-19/h3-12,18,21-23,27-28,34H,13-17H2,1-2H3,(H,29,31)(H,30,33)/t21?,22?,23-,27?/m0/s1
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n/an/a 320n/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)


Article DOI: 10.1016/s0960-894x(02)00630-3
BindingDB Entry DOI: 10.7270/Q24M93VX
More data for this
Ligand-Target Pair
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