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PubMed code 20170165

Compile data set for download or QSAR
Found 13 hits of Enzyme Inhibition Constant Data   
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))
BDBM50308243
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(O)=O
Show InChI InChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-23-10-6-7-11-25(23)35/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1
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PubMed
47n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308235
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CN(C)C1CCCCC1)CC(O)=O
Show InChI InChI=1S/C30H42N4O5/c1-19(2)27(33-29(38)23-15-14-21-10-8-9-11-22(21)16-23)30(39)31-20(3)28(37)32-24(17-26(35)36)18-34(4)25-12-6-5-7-13-25/h8-11,14-16,19-20,24-25,27H,5-7,12-13,17-18H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)(H,35,36)/t20-,24-,27-/m0/s1
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128n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308238
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc2OCOc2c1)CC(O)=O
Show InChI InChI=1S/C31H36N4O7/c1-18(2)28(35-30(39)23-10-9-21-6-4-5-7-22(21)13-23)31(40)33-19(3)29(38)34-24(14-27(36)37)16-32-15-20-8-11-25-26(12-20)42-17-41-25/h4-13,18-19,24,28,32H,14-17H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t19-,24-,28-/m0/s1
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209n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308233
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1)CC(O)=O
Show InChI InChI=1S/C30H36N4O5/c1-19(2)27(34-29(38)24-14-13-22-11-7-8-12-23(22)15-24)30(39)32-20(3)28(37)33-25(16-26(35)36)18-31-17-21-9-5-4-6-10-21/h4-15,19-20,25,27,31H,16-18H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)(H,35,36)/t20-,25-,27-/m0/s1
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600n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308237
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNC1CCCCC1)CC(O)=O
Show InChI InChI=1S/C29H40N4O5/c1-18(2)26(33-28(37)22-14-13-20-9-7-8-10-21(20)15-22)29(38)31-19(3)27(36)32-24(16-25(34)35)17-30-23-11-5-4-6-12-23/h7-10,13-15,18-19,23-24,26,30H,4-6,11-12,16-17H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/t19-,24-,26-/m0/s1
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945n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308241
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES COc1ccccc1CNC[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2c1)C(C)C
Show InChI InChI=1S/C31H38N4O6/c1-19(2)28(35-30(39)23-14-13-21-9-5-6-10-22(21)15-23)31(40)33-20(3)29(38)34-25(16-27(36)37)18-32-17-24-11-7-8-12-26(24)41-4/h5-15,19-20,25,28,32H,16-18H2,1-4H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t20-,25-,28-/m0/s1
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965n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308242
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1F)CC(O)=O
Show InChI InChI=1S/C30H35FN4O5/c1-18(2)27(35-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)33-19(3)28(38)34-24(15-26(36)37)17-32-16-23-10-6-7-11-25(23)31/h4-14,18-19,24,27,32H,15-17H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H,36,37)/t19-,24-,27-/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308240
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc(O)cc1)CC(O)=O
Show InChI InChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)23-11-10-21-6-4-5-7-22(21)14-23)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-20-8-12-25(35)13-9-20/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1
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1.37E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308239
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccc(cc1)C(N)=O)CC(O)=O
Show InChI InChI=1S/C31H37N5O6/c1-18(2)27(36-30(41)24-13-12-21-6-4-5-7-23(21)14-24)31(42)34-19(3)29(40)35-25(15-26(37)38)17-33-16-20-8-10-22(11-9-20)28(32)39/h4-14,18-19,25,27,33H,15-17H2,1-3H3,(H2,32,39)(H,34,42)(H,35,40)(H,36,41)(H,37,38)/t19-,25-,27-/m0/s1
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1.82E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308236
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CN(C)Cc1ccccc1)CC(O)=O
Show InChI InChI=1S/C31H38N4O5/c1-20(2)28(34-30(39)25-15-14-23-12-8-9-13-24(23)16-25)31(40)32-21(3)29(38)33-26(17-27(36)37)19-35(4)18-22-10-6-5-7-11-22/h5-16,20-21,26,28H,17-19H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t21-,26-,28-/m0/s1
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1.89E+3n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308234
PNG
((R)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCc1ccccc1)CC(O)=O
Show InChI InChI=1S/C31H37N3O5/c1-20(2)28(34-30(38)25-17-16-23-13-7-8-14-24(23)18-25)31(39)32-21(3)29(37)33-26(19-27(35)36)15-9-12-22-10-5-4-6-11-22/h4-8,10-11,13-14,16-18,20-21,26,28H,9,12,15,19H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)(H,35,36)/t21-,26+,28-/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50308244
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H27N3O6/c1-13(2)20(23(32)24-14(3)21(30)25-18(12-27)11-19(28)29)26-22(31)17-9-8-15-6-4-5-7-16(15)10-17/h4-10,12-14,18,20H,11H2,1-3H3,(H,24,32)(H,25,30)(H,26,31)(H,28,29)/t14-,18-,20-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 1


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM50308243
PNG
((S)-3-((S)-2-((S)-2-(2-naphthamido)-3-methylbutana...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](CNCc1ccccc1O)CC(O)=O
Show InChI InChI=1S/C30H36N4O6/c1-18(2)27(34-29(39)22-13-12-20-8-4-5-9-21(20)14-22)30(40)32-19(3)28(38)33-24(15-26(36)37)17-31-16-23-10-6-7-11-25(23)35/h4-14,18-19,24,27,31,35H,15-17H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,36,37)/t19-,24-,27-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of caspase 8


J Med Chem 53: 2651-5 (2010)


Article DOI: 10.1021/jm901790w
BindingDB Entry DOI: 10.7270/Q2XK8FNS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%