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Compile Data Set for Download or QSAR

Found 30 hits with Last Name = 'livingston' and Initial = 'dj'   
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-1


(Homo sapiens (Human))
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 |r|
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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6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283345
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1
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7.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290014
PNG
((S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...)
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)=O
Show InChI InChI=1S/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,17-,19-/m0/s1
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9n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283348
PNG
((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...)
Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/m0/s1
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28n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283341
PNG
((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,20-/m0/s1
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42n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290009
PNG
((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...)
Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1
Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,26?/m0/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290012
PNG
((S)-2-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylam...)
Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C21H29N3O7/c1-12(2)18(24-16(25)10-9-14-7-5-4-6-8-14)20(29)22-13(3)19(28)23-15(21(30)31)11-17(26)27/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,30,31)/t13-,15-,18-/m0/s1
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54n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50058529
PNG
((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1
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55n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283346
PNG
((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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59n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283338
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1
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120n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290006
PNG
((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C27H27N3O6/c31-18-21(16-26(34)35)28-25(33)17-30-22(15-20-9-5-2-6-10-20)12-13-23(27(30)36)29-24(32)14-11-19-7-3-1-4-8-19/h1-10,12-13,18,21H,11,14-17H2,(H,28,33)(H,29,32)(H,34,35)/t21-/m0/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290015
PNG
((S)-4-Oxo-3-{(S)-2-[2-oxo-3-(3-phenyl-propionylami...)
Show SMILES C[C@@H](C(=O)N[C@@H](CC(O)=O)C=O)n1cccc(NC(=O)CCc2ccccc2)c1=O
Show InChI InChI=1S/C21H23N3O6/c1-14(20(29)22-16(13-25)12-19(27)28)24-11-5-8-17(21(24)30)23-18(26)10-9-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t14-,16-/m0/s1
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150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283343
PNG
(3-((S)-2-{(S)-2-[(S)-2-((S)-Acetylamino)-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=NNC(N)=O |w:34.35|
Show InChI InChI=1S/C24H35N7O8/c1-12(2)20(30-22(37)18(28-14(4)32)9-15-5-7-17(33)8-6-15)23(38)27-13(3)21(36)29-16(10-19(34)35)11-26-31-24(25)39/h5-8,11-13,16,18,20,33H,9-10H2,1-4H3,(H,27,38)(H,28,32)(H,29,36)(H,30,37)(H,34,35)(H3,25,31,39)/t13-,16-,18-,20-/m0/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290011
PNG
((S)-4-Oxo-3-{2-[2-oxo-6-phenyl-3-(3-phenyl-propion...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NC(=O)CCc2ccccc2)c1=O)-c1ccccc1)C=O
Show InChI InChI=1S/C26H25N3O6/c30-17-20(15-25(33)34)27-24(32)16-29-22(19-9-5-2-6-10-19)13-12-21(26(29)35)28-23(31)14-11-18-7-3-1-4-8-18/h1-10,12-13,17,20H,11,14-16H2,(H,27,32)(H,28,31)(H,33,34)/t20-/m0/s1
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900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290005
PNG
((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C=O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
Show InChI InChI=1S/C28H29N3O6/c1-19(27(36)29-22(18-32)17-26(34)35)31-23(16-21-10-6-3-7-11-21)13-14-24(28(31)37)30-25(33)15-12-20-8-4-2-5-9-20/h2-11,13-14,18-19,22H,12,15-17H2,1H3,(H,29,36)(H,30,33)(H,34,35)/t19?,22-/m0/s1
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970n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290007
PNG
((S)-3-{2-[6-Butyl-2-oxo-3-(3-phenyl-propionylamino...)
Show SMILES CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t18-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290013
PNG
((S)-4-Oxo-3-{2-[2-oxo-6-phenethyl-3-(3-phenyl-prop...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C28H29N3O6/c32-19-22(17-27(35)36)29-26(34)18-31-23(13-11-20-7-3-1-4-8-20)14-15-24(28(31)37)30-25(33)16-12-21-9-5-2-6-10-21/h1-10,14-15,19,22H,11-13,16-18H2,(H,29,34)(H,30,33)(H,35,36)/t22-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290016
PNG
((S)-2-[2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C19H25N3O8/c1-11(2)16(22-19(29)30-10-12-6-4-3-5-7-12)17(26)20-9-14(23)21-13(18(27)28)8-15(24)25/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)/t13-,16-/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283350
PNG
((S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylam...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283349
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C18H23N3O7/c1-10(17(27)21-13(9-22)8-16(25)26)19-18(28)15(20-11(2)23)7-12-3-5-14(24)6-4-12/h3-6,9-10,13,15,24H,7-8H2,1-2H3,(H,19,28)(H,20,23)(H,21,27)(H,25,26)/t10-,13-,15-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283342
PNG
((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C20H27N3O7/c1-11(2)18(20(30)22-14(10-24)9-17(27)28)23-19(29)16(21-12(3)25)8-13-4-6-15(26)7-5-13/h4-7,10-11,14,16,18,26H,8-9H2,1-3H3,(H,21,25)(H,22,30)(H,23,29)(H,27,28)/t14-,16-,18-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290008
PNG
((S)-3-{2-[6-Methyl-2-oxo-3-(3-phenyl-propionylamin...)
Show SMILES Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/t16-/m0/s1
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3.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50290010
PNG
((S)-4-Oxo-3-{2-[2-oxo-3-(3-phenyl-propionylamino)-...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)CCc2ccccc2)c1=O)C=O
Show InChI InChI=1S/C20H21N3O6/c24-13-15(11-19(27)28)21-18(26)12-23-10-4-7-16(20(23)29)22-17(25)9-8-14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,27,28)/t15-/m0/s1
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4.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of IL-1 beta converting enzyme


Bioorg Med Chem Lett 7: 2181-2186 (1997)


Article DOI: 10.1016/S0960-894X(97)00394-6
BindingDB Entry DOI: 10.7270/Q2VH5NT2
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283352
PNG
((S)-3-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C15H18N2O6/c1-9(19)16-13(6-10-2-4-12(20)5-3-10)15(23)17-11(8-18)7-14(21)22/h2-5,8,11,13,20H,6-7H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-,13-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283340
PNG
((S)-3-[((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydro...)
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)[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)24(36)28(5)17(12-29)11-20(32)33)27-22(34)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50091562
PNG
(3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-ph...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCC(O)=O
Show InChI InChI=1S/C22H32N4O7/c1-12(2)19(22(33)24-13(3)20(31)23-10-9-18(29)30)26-21(32)17(25-14(4)27)11-15-5-7-16(28)8-6-15/h5-8,12-13,17,19,28H,9-11H2,1-4H3,(H,23,31)(H,24,33)(H,25,27)(H,26,32)(H,29,30)/t13-,17-,19-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283344
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
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]1COC(=O)C1
Show InChI InChI=1S/C23H32N4O7/c1-12(2)20(23(33)24-13(3)21(31)26-16-10-19(30)34-11-16)27-22(32)18(25-14(4)28)9-15-5-7-17(29)8-6-15/h5-8,12-13,16,18,20,29H,9-11H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283347
PNG
((S)-3-((S)-2-Acetylamino-propionylamino)-4-oxo-but...)
Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C9H14N2O5/c1-5(10-6(2)13)9(16)11-7(4-12)3-8(14)15/h4-5,7H,3H2,1-2H3,(H,10,13)(H,11,16)(H,14,15)/t5-,7-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283339
PNG
((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...)
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]1CNC(=O)C1
Show InChI InChI=1S/C23H33N5O6/c1-12(2)20(23(34)25-13(3)21(32)27-16-10-19(31)24-11-16)28-22(33)18(26-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,12-13,16,18,20,30H,9-11H2,1-4H3,(H,24,31)(H,25,34)(H,26,29)(H,27,32)(H,28,33)/t13-,16-,18-,20-/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50283351
PNG
((S)-3-[(S)-2-((S)-2-{[(S)-2-Acetylamino-3-(4-hydro...)
Show SMILES CC(C)[C@H](N(C)C(=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/C24H34N4O8/c1-13(2)21(23(35)25-14(3)22(34)27-17(12-29)11-20(32)33)28(5)24(36)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/m0/s1
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5.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity towards IL-1 beta converting enzyme (ICE)


Bioorg Med Chem Lett 4: 2359-2364 (1994)


Article DOI: 10.1016/0960-894X(94)85040-2
BindingDB Entry DOI: 10.7270/Q2NG4QK5
More data for this
Ligand-Target Pair