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Compile Data Set for Download or QSAR

Found 667 hits with Last Name = 'baxter' and Initial = 'a'   
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))
BDBM50289397
PNG
(3-[(1-{3-Methyl-2-[(naphthalene-2-carbonyl)-amino]...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCCC[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C33H37N3O7/c1-21(2)30(35-31(40)24-16-15-22-10-6-7-11-23(22)18-24)33(42)36-17-9-8-14-27(36)32(41)34-26(19-29(38)39)28(37)20-43-25-12-4-3-5-13-25/h3-7,10-13,15-16,18,21,26-27,30H,8-9,14,17,19-20H2,1-2H3,(H,34,41)(H,35,40)(H,38,39)/t26?,27-,30-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289410
PNG
(CHEMBL26544 | Peptidic phenyl ketoether analogue)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C30H33N3O7/c1-18(2)27(33-29(38)22-14-13-20-9-7-8-10-21(20)15-22)30(39)31-19(3)28(37)32-24(16-26(35)36)25(34)17-40-23-11-5-4-6-12-23/h4-15,18-19,24,27H,16-17H2,1-3H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)/t19-,24?,27-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289398
PNG
(CHEMBL553107 | Peptidic phenyl ketoether analogue)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NC(CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C32H35N3O7/c1-20(2)29(34-30(39)23-15-14-21-9-6-7-10-22(21)17-23)32(41)35-16-8-13-26(35)31(40)33-25(18-28(37)38)27(36)19-42-24-11-4-3-5-12-24/h3-7,9-12,14-15,17,20,25-26,29H,8,13,16,18-19H2,1-2H3,(H,33,40)(H,34,39)(H,37,38)/t25?,26-,29-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068972
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C33H34N4O6/c1-2-28(32(42)36-27(20-30(39)40)29(38)21-34-17-16-22-9-4-3-5-10-22)37-18-8-13-26(33(37)43)35-31(41)25-15-14-23-11-6-7-12-24(23)19-25/h3-15,18-19,27-28,34H,2,16-17,20-21H2,1H3,(H,35,41)(H,36,42)(H,39,40)/t27-,28?/m0/s1
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0.370n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288303
PNG
((R)-3-((S)-2-Amino-3-methyl-pentanoyl)-thiazolidin...)
Show SMILES CCC(C)[C@H](N)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C10H17N3OS/c1-3-7(2)9(12)10(14)13-6-15-5-8(13)4-11/h7-9H,3,5-6,12H2,1-2H3/t7?,8-,9+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288308
PNG
((R)-3-(2-Amino-2-cyclopentyl-acetyl)-thiazolidine-...)
Show SMILES NC(C1CCCC1)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C11H17N3OS/c12-5-9-6-16-7-14(9)11(15)10(13)8-3-1-2-4-8/h8-10H,1-4,6-7,13H2/t9-,10?/m1/s1
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0.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068954
PNG
((S)-5-Butylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H34N4O6/c1-3-5-14-30-18-25(34)23(17-26(35)36)32-28(38)24(4-2)33-15-8-11-22(29(33)39)31-27(37)21-13-12-19-9-6-7-10-20(19)16-21/h6-13,15-16,23-24,30H,3-5,14,17-18H2,1-2H3,(H,31,37)(H,32,38)(H,35,36)/t23-,24?/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288307
PNG
((R)-3-(2-Amino-2-cyclohexyl-acetyl)-thiazolidine-4...)
Show SMILES NC(C1CCCCC1)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C12H19N3OS/c13-6-10-7-17-8-15(10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-5,7-8,14H2/t10-,11?/m1/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068949
PNG
((S)-5-Hexylamino-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCCCCCNCC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H38N4O6/c1-3-5-6-9-16-32-20-27(36)25(19-28(37)38)34-30(40)26(4-2)35-17-10-13-24(31(35)41)33-29(39)23-15-14-21-11-7-8-12-22(21)18-23/h7-8,10-15,17-18,25-26,32H,3-6,9,16,19-20H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t25-,26?/m0/s1
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0.850n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289405
PNG
(CHEMBL2371932 | Peptidic phenyl ketoether analogue)
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)COc1ccccc1
Show InChI InChI=1S/C30H38N4O9/c1-17(2)27(34-29(41)24(32-19(4)35)14-20-10-12-21(36)13-11-20)30(42)31-18(3)28(40)33-23(15-26(38)39)25(37)16-43-22-8-6-5-7-9-22/h5-13,17-18,23-24,27,36H,14-16H2,1-4H3,(H,31,42)(H,32,35)(H,33,40)(H,34,41)(H,38,39)/t18-,23-,24-,27-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11644
PNG
((2S)-1-[(2S)-2-amino-2-cyclopentylacetyl]pyrrolidi...)
Show SMILES N[C@@H](C1CCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-10-6-3-7-15(10)12(16)11(14)9-4-1-2-5-9/h9-11H,1-7,14H2/t10-,11-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068950
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCCCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H36N4O6/c1-2-29(33(43)37-28(21-31(40)41)30(39)22-35-18-8-12-23-10-4-3-5-11-23)38-19-9-15-27(34(38)44)36-32(42)26-17-16-24-13-6-7-14-25(24)20-26/h3-7,9-11,13-17,19-20,28-29,35H,2,8,12,18,21-22H2,1H3,(H,36,42)(H,37,43)(H,40,41)/t28-,29?/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50084633
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-27-14-5-2-6-15-27)29(21-31(40)41)37-34(43)32(24-11-3-1-4-12-24)38-19-9-16-28(35(38)44)36-33(42)26-18-17-23-10-7-8-13-25(23)20-26/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289402
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H29N3O7/c1-2-26(30(39)33-25(18-28(36)37)27(35)19-41-23-11-4-3-5-12-23)34-16-8-13-24(31(34)40)32-29(38)22-15-14-20-9-6-7-10-21(20)17-22/h3-17,25-26H,2,18-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289412
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CC=C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C32H29N3O7/c1-2-9-27(31(40)34-26(19-29(37)38)28(36)20-42-24-12-4-3-5-13-24)35-17-8-14-25(32(35)41)33-30(39)23-16-15-21-10-6-7-11-22(21)18-23/h2-8,10-18,26-27H,1,9,19-20H2,(H,33,39)(H,34,40)(H,37,38)/t26-,27?/m0/s1
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288298
PNG
((S)-3-((S)-2-Amino-3-methyl-pentanoyl)-thiazolidin...)
Show SMILES CCC(C)[C@H](N)C(=O)N1CCS[C@H]1C#N
Show InChI InChI=1S/C10H17N3OS/c1-3-7(2)9(12)10(14)13-4-5-15-8(13)6-11/h7-9H,3-5,12H2,1-2H3/t7?,8-,9-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50091577
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C35H29N3O7/c39-30(22-45-25-15-5-2-6-16-25)29(21-31(40)41)37-34(43)32(24-12-3-1-4-13-24)38-20-10-19-28(35(38)44)36-33(42)27-18-9-14-23-11-7-8-17-26(23)27/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32?/m0/s1
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289393
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C32H31N3O7/c1-2-10-27(31(40)34-26(19-29(37)38)28(36)20-42-22-13-4-3-5-14-22)35-18-9-17-25(32(35)41)33-30(39)24-16-8-12-21-11-6-7-15-23(21)24/h3-9,11-18,26-27H,2,10,19-20H2,1H3,(H,33,39)(H,34,40)(H,37,38)/t26-,27?/m0/s1
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068945
PNG
((S)-5-(Hexyl-methyl-amino)-3-(2-{3-[(naphthalene-2...)
Show SMILES CCCCCCN(C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H40N4O6/c1-4-6-7-10-17-35(3)21-28(37)26(20-29(38)39)34-31(41)27(5-2)36-18-11-14-25(32(36)42)33-30(40)24-16-15-22-12-8-9-13-23(22)19-24/h8-9,11-16,18-19,26-27H,4-7,10,17,20-21H2,1-3H3,(H,33,40)(H,34,41)(H,38,39)/t26-,27?/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289407
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES OC(=O)C[C@H](NC(=O)C(c1ccccn1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C34H28N4O7/c39-29(21-45-25-11-2-1-3-12-25)28(20-30(40)41)37-33(43)31(26-13-6-7-17-35-26)38-18-8-14-27(34(38)44)36-32(42)24-16-15-22-9-4-5-10-23(22)19-24/h1-19,28,31H,20-21H2,(H,36,42)(H,37,43)(H,40,41)/t28-,31?/m0/s1
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Article
2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050525
PNG
((R)-1-((S)-2-aminopropanoyl)pyrrolidin-2-ylboronic...)
Show SMILES C[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C7H15BN2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6,12-13H,2-4,9H2,1H3/t5-,6-/m0/s1
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2n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288299
PNG
((S)-1-((S)-2-Amino-3-methyl-pentanoyl)-pyrrolidine...)
Show SMILES CCC(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H19N3O/c1-3-8(2)10(13)11(15)14-6-4-5-9(14)7-12/h8-10H,3-6,13H2,1-2H3/t8?,9-,10-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50213844
PNG
(CHEMBL3350819)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C#N
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of platelet glycoprotein alpha IIb beta3 integrin in ELISA


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289388
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C31H29N3O7/c1-2-26(30(39)33-25(18-28(36)37)27(35)19-41-21-12-4-3-5-13-21)34-17-9-16-24(31(34)40)32-29(38)23-15-8-11-20-10-6-7-14-22(20)23/h3-17,25-26H,2,18-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068953
PNG
((S)-5-(Butyl-ethyl-amino)-3-(2-{3-[(naphthalene-2-...)
Show SMILES CCCCN(CC)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H38N4O6/c1-4-7-16-34(6-3)20-27(36)25(19-28(37)38)33-30(40)26(5-2)35-17-10-13-24(31(35)41)32-29(39)23-15-14-21-11-8-9-12-22(21)18-23/h8-15,17-18,25-26H,4-7,16,19-20H2,1-3H3,(H,32,39)(H,33,40)(H,37,38)/t25-,26?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068951
PNG
((S)-5-Dihexylamino-3-(2-{3-[(naphthalene-2-carbony...)
Show SMILES CCCCCCN(CCCCCC)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C37H50N4O6/c1-4-7-9-13-21-40(22-14-10-8-5-2)26-33(42)31(25-34(43)44)39-36(46)32(6-3)41-23-15-18-30(37(41)47)38-35(45)29-20-19-27-16-11-12-17-28(27)24-29/h11-12,15-20,23-24,31-32H,4-10,13-14,21-22,25-26H2,1-3H3,(H,38,45)(H,39,46)(H,43,44)/t31-,32?/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050521
PNG
((2-Dihydroxyborane-pyrrolidin-1-yl)-pyrrolidin-2-y...)
Show SMILES OB(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
Show InChI InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50068962
PNG
((S)-5-(Butyl-methyl-amino)-3-(2-{3-[(naphthalene-2...)
Show SMILES CCCCN(C)CC(=O)[C@H](CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H36N4O6/c1-4-6-15-33(3)19-26(35)24(18-27(36)37)32-29(39)25(5-2)34-16-9-12-23(30(34)40)31-28(38)22-14-13-20-10-7-8-11-21(20)17-22/h7-14,16-17,24-25H,4-6,15,18-19H2,1-3H3,(H,31,38)(H,32,39)(H,36,37)/t24-,25?/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068957
PNG
((S)-5-Benzylamino-3-(2-{3-[(naphthalene-2-carbonyl...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H32N4O6/c1-2-27(31(41)35-26(18-29(38)39)28(37)20-33-19-21-9-4-3-5-10-21)36-16-8-13-25(32(36)42)34-30(40)24-15-14-22-11-6-7-12-23(22)17-24/h3-17,26-27,33H,2,18-20H2,1H3,(H,34,40)(H,35,41)(H,38,39)/t26-,27?/m0/s1
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3.10n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50151003
PNG
((S)-1-((S)-2-Amino-3,3-dimethyl-butyryl)-pyrrolidi...)
Show SMILES CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H19N3O/c1-11(2,3)9(13)10(15)14-6-4-5-8(14)7-12/h8-9H,4-6,13H2,1-3H3/t8-,9+/m0/s1
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3.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068967
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H34N4O6/c1-2-25(29(39)32-24(18-27(36)37)26(35)19-33-14-6-3-7-15-33)34-16-8-11-23(30(34)40)31-28(38)22-13-12-20-9-4-5-10-21(20)17-22/h4-5,8-13,16-17,24-25H,2-3,6-7,14-15,18-19H2,1H3,(H,31,38)(H,32,39)(H,36,37)
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4n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068966
PNG
((S)-5-(Methyl-phenethyl-amino)-3-(2-{3-[(naphthale...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C34H36N4O6/c1-3-29(33(43)36-28(21-31(40)41)30(39)22-37(2)19-17-23-10-5-4-6-11-23)38-18-9-14-27(34(38)44)35-32(42)26-16-15-24-12-7-8-13-25(24)20-26/h4-16,18,20,28-29H,3,17,19,21-22H2,1-2H3,(H,35,42)(H,36,43)(H,40,41)/t28-,29?/m0/s1
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4.80n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288297
PNG
(CHEMBL92175 | [5-Amino-1-((R)-4-cyano-thiazolidine...)
Show SMILES NCCCCC(NC(=O)OCc1ccccc1)C(=O)N1CSC[C@H]1C#N
Show InChI InChI=1S/C18H24N4O3S/c19-9-5-4-8-16(17(23)22-13-26-12-15(22)10-20)21-18(24)25-11-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-9,11-13,19H2,(H,21,24)/t15-,16?/m1/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50243604
PNG
((S)-1-((S)-2,6-diaminohexanoyl)pyrrolidine-2-carbo...)
Show SMILES NCCCC[C@H](N)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C11H20N4O/c12-6-2-1-5-10(14)11(16)15-7-3-4-9(15)8-13/h9-10H,1-7,12,14H2/t9-,10-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289408
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CCCCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C33H33N3O7/c1-2-3-18-28(32(41)35-27(20-30(38)39)29(37)21-43-23-13-5-4-6-14-23)36-19-10-17-26(33(36)42)34-31(40)25-16-9-12-22-11-7-8-15-24(22)25/h4-17,19,27-28H,2-3,18,20-21H2,1H3,(H,34,40)(H,35,41)(H,38,39)/t27-,28?/m0/s1
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289400
PNG
((S)-3-(2-{3-[(Naphthalene-1-carbonyl)-amino]-2-oxo...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C30H27N3O7/c1-19(28(37)32-25(17-27(35)36)26(34)18-40-21-11-3-2-4-12-21)33-16-8-15-24(30(33)39)31-29(38)23-14-7-10-20-9-5-6-13-22(20)23/h2-16,19,25H,17-18H2,1H3,(H,31,38)(H,32,37)(H,35,36)/t19?,25-/m0/s1
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7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289403
PNG
((S)-3-(3-Methoxy-2-{3-[(naphthalene-2-carbonyl)-am...)
Show SMILES COCC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H29N3O8/c1-41-18-26(30(39)33-25(17-28(36)37)27(35)19-42-23-10-3-2-4-11-23)34-15-7-12-24(31(34)40)32-29(38)22-14-13-20-8-5-6-9-21(20)16-22/h2-16,25-26H,17-19H2,1H3,(H,32,38)(H,33,39)(H,36,37)/t25-,26?/m0/s1
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7.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068965
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O6/c1-2-24(28(38)31-23(17-26(35)36)25(34)18-32-13-5-6-14-32)33-15-7-10-22(29(33)39)30-27(37)21-12-11-19-8-3-4-9-20(19)16-21/h3-4,7-12,15-16,23-24H,2,5-6,13-14,17-18H2,1H3,(H,30,37)(H,31,38)(H,35,36)
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7.30n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068952
PNG
(1-[4-Carboxy-3-(2-{3-[(naphthalene-2-carbonyl)-ami...)
Show SMILES CCOC(=O)C1CCN(CC(=O)C(CC(O)=O)NC(=O)C(CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1
Show InChI InChI=1S/C33H38N4O8/c1-3-27(31(42)35-26(19-29(39)40)28(38)20-36-16-13-22(14-17-36)33(44)45-4-2)37-15-7-10-25(32(37)43)34-30(41)24-12-11-21-8-5-6-9-23(21)18-24/h5-12,15,18,22,26-27H,3-4,13-14,16-17,19-20H2,1-2H3,(H,34,41)(H,35,42)(H,39,40)
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8n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289387
PNG
((S)-3-(2-{6-Benzyl-3-[(naphthalene-1-carbonyl)-ami...)
Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C36H31N3O7/c40-32(23-46-27-14-5-2-6-15-27)31(21-34(42)43)37-33(41)22-39-26(20-24-10-3-1-4-11-24)18-19-30(36(39)45)38-35(44)29-17-9-13-25-12-7-8-16-28(25)29/h1-19,31H,20-23H2,(H,37,41)(H,38,44)(H,42,43)/t31-/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068955
PNG
(3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2H-...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCSCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O6S/c1-2-24(28(38)31-23(17-26(35)36)25(34)18-32-12-14-40-15-13-32)33-11-5-8-22(29(33)39)30-27(37)21-10-9-19-6-3-4-7-20(19)16-21/h3-11,16,23-24H,2,12-15,17-18H2,1H3,(H,30,37)(H,31,38)(H,35,36)
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11n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068971
PNG
(5-(4-Carbamoyl-piperidin-1-yl)-3-(2-{3-[(naphthale...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCC(CC1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C31H35N5O7/c1-2-25(30(42)34-24(17-27(38)39)26(37)18-35-14-11-20(12-15-35)28(32)40)36-13-5-8-23(31(36)43)33-29(41)22-10-9-19-6-3-4-7-21(19)16-22/h3-10,13,16,20,24-25H,2,11-12,14-15,17-18H2,1H3,(H2,32,40)(H,33,41)(H,34,42)(H,38,39)
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12n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289409
PNG
((S)-3-(2-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo...)
Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C30H27N3O7/c1-19(28(37)32-25(17-27(35)36)26(34)18-40-23-10-3-2-4-11-23)33-15-7-12-24(30(33)39)31-29(38)22-14-13-20-8-5-6-9-21(20)16-22/h2-16,19,25H,17-18H2,1H3,(H,31,38)(H,32,37)(H,35,36)/t19?,25-/m0/s1
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14n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289395
PNG
((S)-3-(2-{6-Butyl-3-[(naphthalene-1-carbonyl)-amin...)
Show SMILES CCCCc1ccc(NC(=O)c2cccc3ccccc23)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1
Show InChI InChI=1S/C33H33N3O7/c1-2-3-12-23-17-18-27(35-32(41)26-16-9-11-22-10-7-8-15-25(22)26)33(42)36(23)20-30(38)34-28(19-31(39)40)29(37)21-43-24-13-5-4-6-14-24/h4-11,13-18,28H,2-3,12,19-21H2,1H3,(H,34,38)(H,35,41)(H,39,40)/t28-/m0/s1
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16n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50289411
PNG
((S)-3-(3-Methyl-2-{3-[(naphthalene-1-carbonyl)-ami...)
Show SMILES CC(C)C(C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1)n1cccc(NC(=O)c2cccc3ccccc23)c1=O
Show InChI InChI=1S/C32H31N3O7/c1-20(2)29(31(40)34-26(18-28(37)38)27(36)19-42-22-12-4-3-5-13-22)35-17-9-16-25(32(35)41)33-30(39)24-15-8-11-21-10-6-7-14-23(21)24/h3-17,20,26,29H,18-19H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t26-,29?/m0/s1
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21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human IL-1 beta converting enzyme.


Bioorg Med Chem Lett 7: 1337-1342 (1997)


Article DOI: 10.1016/S0960-894X(97)00220-5
BindingDB Entry DOI: 10.7270/Q2DN452C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50288301
PNG
((R)-3-((S)-2-Amino-3-methyl-pentanoyl)-1,1-dioxo-t...)
Show SMILES CCC(C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N |r|
Show InChI InChI=1S/C10H17N3O3S/c1-3-7(2)9(12)10(14)13-6-17(15,16)5-8(13)4-11/h7-9H,3,5-6,12H2,1-2H3/t7?,8-,9+/m1/s1
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21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Dipeptidyl peptidase IV


Bioorg Med Chem Lett 6: 2745-2748 (1996)


Article DOI: 10.1016/S0960-894X(96)00491-X
BindingDB Entry DOI: 10.7270/Q2MP537C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11056
PNG
((2S)-1-[(2S)-pyrrolidin-2-ylcarbonyl]pyrrolidine-2...)
Show SMILES O=C([C@@H]1CCCN1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C10H15N3O/c11-7-8-3-2-6-13(8)10(14)9-4-1-5-12-9/h8-9,12H,1-6H2/t8-,9-/m0/s1
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Article
22n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro test for inhibitory activity against human dipeptidyl peptidase IV.


Bioorg Med Chem Lett 6: 1163-1166 (1996)


Article DOI: 10.1016/0960-894X(96)00190-4
BindingDB Entry DOI: 10.7270/Q279455Q
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068970
PNG
((S)-5-Dimethylamino-3-(2-{3-[(naphthalene-2-carbon...)
Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CN(C)C)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C27H30N4O6/c1-4-22(26(36)29-21(15-24(33)34)23(32)16-30(2)3)31-13-7-10-20(27(31)37)28-25(35)19-12-11-17-8-5-6-9-18(17)14-19/h5-14,21-22H,4,15-16H2,1-3H3,(H,28,35)(H,29,36)(H,33,34)/t21-,22?/m0/s1
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23n/an/an/an/an/an/an/an/a



Ferring Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant IL-1 beta converting enzyme


Bioorg Med Chem Lett 8: 959-64 (1999)


BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
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