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30 similar compounds to monomer 50289388

Compile data set for download or QSAR
Wt: 603.6
BDBM19728
Wt: 506.5
BDBM50068970
Wt: 548.5
BDBM50068944
Wt: 548.5
BDBM50068948
Wt: 562.6
BDBM50068949
Wt: 562.6
BDBM50068953
Wt: 534.6
BDBM50068954
Wt: 568.6
BDBM50068957
Wt: 548.6
BDBM50068962
Wt: 520.5
BDBM50068963
Wt: 532.5
BDBM50068965
Wt: 582.6
BDBM50068968
Wt: 603.6
BDBM50084633
Wt: 603.6
BDBM50091577
Wt: 583.6
BDBM50289408
Displayed 1 to 15 (of 30 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 19728,50068970,50068944,50068948,50068949,50068953,50068954,50068957,50068962,50068963,50068965,50068968,50084633,50091577,50289408   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
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



University of Queensland

Curated by ChEMBL


Assay Description
The binding affinity against IL-1 beta converting enzyme


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
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
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))
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
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))
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
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 Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068944
PNG
(5-Morpholin-4-yl-3-(2-{3-[(naphthalene-2-carbonyl)...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CN1CCOCC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O7/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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45n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068968
PNG
(5-Benzoylamino-3-(2-{3-[(naphthalene-2-carbonyl)-a...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CNC(=O)c1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C32H30N4O7/c1-2-26(31(42)35-25(18-28(38)39)27(37)19-33-29(40)21-10-4-3-5-11-21)36-16-8-13-24(32(36)43)34-30(41)23-15-14-20-9-6-7-12-22(20)17-23/h3-17,25-26H,2,18-19H2,1H3,(H,33,40)(H,34,41)(H,35,42)(H,38,39)
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58n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068948
PNG
(5-Butyrylamino-3-(2-{3-[(naphthalene-2-carbonyl)-a...)
Show SMILES CCCC(=O)NCC(=O)C(CC(O)=O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C29H32N4O7/c1-3-8-25(35)30-17-24(34)22(16-26(36)37)32-28(39)23(4-2)33-14-7-11-21(29(33)40)31-27(38)20-13-12-18-9-5-6-10-19(18)15-20/h5-7,9-15,22-23H,3-4,8,16-17H2,1-2H3,(H,30,35)(H,31,38)(H,32,39)(H,36,37)
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81n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50068963
PNG
(5-Acetylamino-3-(2-{3-[(naphthalene-2-carbonyl)-am...)
Show SMILES CCC(C(=O)NC(CC(O)=O)C(=O)CNC(C)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
Show InChI InChI=1S/C27H28N4O7/c1-3-22(26(37)30-21(14-24(34)35)23(33)15-28-16(2)32)31-12-6-9-20(27(31)38)29-25(36)19-11-10-17-7-4-5-8-18(17)13-19/h4-13,21-22H,3,14-15H2,1-2H3,(H,28,32)(H,29,36)(H,30,37)(H,34,35)
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117n/an/an/an/an/an/an/an/a



Ferring Research Institute Inc.

Curated by ChEMBL


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


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


Article DOI: 10.1016/s0960-894x(98)00136-x
BindingDB Entry DOI: 10.7270/Q2ZP458C
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM19728
PNG
((3S)-3-[(1R)-1-[3-(naphthalene-2-amido)-2-oxo-1,2-...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H](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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Article
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165n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Enzyme activities with or without inhibitors were measured using a fluorescence assay. The formation of the cleavage product AFC was monitored for 90...


Biochemistry 46: 9462-71 (2007)


Article DOI: 10.1021/bi7000505
BindingDB Entry DOI: 10.7270/Q2610XM2
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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n/an/a 10n/an/an/an/an/an/a



BASF Bioresearch Corporation

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against caspase-1


J Med Chem 43: 3351-71 (2000)


Article DOI: 10.1021/jm000060f
BindingDB Entry DOI: 10.7270/Q2416W98
More data for this
Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 19728,50068970,50068944,50068948,50068949,50068953,50068954,50068957,50068962,50068963,50068965,50068968,50084633,50091577,50289408
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Caspase-3

(Homo sapiens (Human))
BDBM19728
JPEG
((3S)-3-[(1R)-1-[3-(naphthalene-2-amido)-2-oxo-1,2-...)
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-9.65-7.20-2.467.097.2025



Wyeth Research





Biochemistry 46: 9462-71 (2007)