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PubMed code 16274992

Compile data set for download or QSAR
Found 29 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))
BDBM50176493
PNG
((S)-3-((S)-2-((S)-3-methyl-2-(4-(quinoxalin-2-ylam...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C27H30N6O6/c1-15(2)24(27(39)29-16(3)25(37)31-19(14-34)12-23(35)36)33-26(38)17-8-10-18(11-9-17)30-22-13-28-20-6-4-5-7-21(20)32-22/h4-11,13-16,19,24H,12H2,1-3H3,(H,29,39)(H,30,32)(H,31,37)(H,33,38)(H,35,36)/t16-,19-,24-/m0/s1
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4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176494
PNG
((3S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzam...)
Show SMILES Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c1cccs1
Show InChI InChI=1S/C30H31N5O5S/c1-19-15-20(11-12-23(19)34-27-17-32-24-8-2-3-9-25(24)35-27)29(39)31-13-5-4-7-22(26-10-6-14-41-26)30(40)33-21(18-36)16-28(37)38/h2-3,6,8-12,14-15,17-18,21-22H,4-5,7,13,16H2,1H3,(H,31,39)(H,33,40)(H,34,35)(H,37,38)/t21-,22?/m0/s1
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4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176495
PNG
((3S)-4-oxo-3-(2-phenyl-6-(4-(quinoxalin-2-ylamino)...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1)C=O
Show InChI InChI=1S/C31H31N5O5/c37-20-24(18-29(38)39)35-31(41)25(21-8-2-1-3-9-21)10-6-7-17-32-30(40)22-13-15-23(16-14-22)34-28-19-33-26-11-4-5-12-27(26)36-28/h1-5,8-9,11-16,19-20,24-25H,6-7,10,17-18H2,(H,32,40)(H,34,36)(H,35,41)(H,38,39)/t24-,25?/m0/s1
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5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176496
PNG
((3S)-3-(6-(4-(6-methylquinoxalin-2-ylamino)benzami...)
Show SMILES Cc1ccc2nc(Nc3ccc(cc3)C(=O)NCCCCC(C(=O)N[C@@H](CC(O)=O)C=O)c3cccs3)cnc2c1
Show InChI InChI=1S/C30H31N5O5S/c1-19-7-12-24-25(15-19)32-17-27(35-24)33-21-10-8-20(9-11-21)29(39)31-13-3-2-5-23(26-6-4-14-41-26)30(40)34-22(18-36)16-28(37)38/h4,6-12,14-15,17-18,22-23H,2-3,5,13,16H2,1H3,(H,31,39)(H,33,35)(H,34,40)(H,37,38)/t22-,23?/m0/s1
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5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176510
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1)C=O
Show InChI InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
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5n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50176500
PNG
((3S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C29H29N5O5S/c35-18-21(16-27(36)37)33-29(39)22(25-9-5-15-40-25)6-3-4-14-30-28(38)19-10-12-20(13-11-19)32-26-17-31-23-7-1-2-8-24(23)34-26/h1-2,5,7-13,15,17-18,21-22H,3-4,6,14,16H2,(H,30,38)(H,32,34)(H,33,39)(H,36,37)/t21-,22?/m0/s1
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7n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176509
PNG
((3S)-3-(2-(2-fluorophenyl)-6-(4-(quinoxalin-2-ylam...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1ccccc1F)C=O
Show InChI InChI=1S/C31H30FN5O5/c32-25-9-2-1-7-23(25)24(31(42)36-22(19-38)17-29(39)40)8-5-6-16-33-30(41)20-12-14-21(15-13-20)35-28-18-34-26-10-3-4-11-27(26)37-28/h1-4,7,9-15,18-19,22,24H,5-6,8,16-17H2,(H,33,41)(H,35,37)(H,36,42)(H,39,40)/t22-,24?/m0/s1
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8n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176519
PNG
((S)-3-[(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
Show InChI InChI=1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15-,17-/m0/s1
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8n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176505
PNG
((3S)-3-(2-ethyl-6-(4-(quinoxalin-2-ylamino)benzami...)
Show SMILES CCC(CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C27H31N5O5/c1-2-18(27(37)31-21(17-33)15-25(34)35)7-5-6-14-28-26(36)19-10-12-20(13-11-19)30-24-16-29-22-8-3-4-9-23(22)32-24/h3-4,8-13,16-18,21H,2,5-7,14-15H2,1H3,(H,28,36)(H,30,32)(H,31,37)(H,34,35)/t18?,21-/m0/s1
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16n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176508
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1)C=O
Show InChI InChI=1S/C25H21N5O5S/c31-14-17(11-23(32)33)29-25(35)21-10-9-18(36-21)12-27-24(34)15-5-7-16(8-6-15)28-22-13-26-19-3-1-2-4-20(19)30-22/h1-10,13-14,17H,11-12H2,(H,27,34)(H,28,30)(H,29,35)(H,32,33)/t17-/m0/s1
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35n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176502
PNG
((3S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)-...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C29H28N4O6S/c34-18-20(16-27(35)36)32-29(38)22(25-9-5-15-40-25)6-3-4-14-30-28(37)19-10-12-21(13-11-19)39-26-17-31-23-7-1-2-8-24(23)33-26/h1-2,5,7-13,15,17-18,20,22H,3-4,6,14,16H2,(H,30,37)(H,32,38)(H,35,36)/t20-,22?/m0/s1
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43n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176504
PNG
((3S)-3-(6-(4-(6-chloropyrazin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cncc(Cl)n2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C25H26ClN5O5S/c26-21-13-27-14-22(31-21)29-17-8-6-16(7-9-17)24(35)28-10-2-1-4-19(20-5-3-11-37-20)25(36)30-18(15-32)12-23(33)34/h3,5-9,11,13-15,18-19H,1-2,4,10,12H2,(H,28,35)(H,29,31)(H,30,36)(H,33,34)/t18-,19?/m0/s1
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54n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176513
PNG
((3S)-4-oxo-3-(6-(4-(pyrazin-2-ylamino)benzamido)-2...)
Show SMILES OC(=O)C[C@H](NC(=O)C(CCCCNC(=O)c1ccc(Nc2cnccn2)cc1)c1cccs1)C=O
Show InChI InChI=1S/C25H27N5O5S/c31-16-19(14-23(32)33)30-25(35)20(21-5-3-13-36-21)4-1-2-10-28-24(34)17-6-8-18(9-7-17)29-22-15-26-11-12-27-22/h3,5-9,11-13,15-16,19-20H,1-2,4,10,14H2,(H,27,29)(H,28,34)(H,30,35)(H,32,33)/t19-,20?/m0/s1
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100n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176497
PNG
((S)-4-oxo-3-(4-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cc1)C=O
Show InChI InChI=1S/C27H23N5O5/c33-16-21(13-25(34)35)31-27(37)19-7-5-17(6-8-19)14-29-26(36)18-9-11-20(12-10-18)30-24-15-28-22-3-1-2-4-23(22)32-24/h1-12,15-16,21H,13-14H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t21-/m0/s1
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100n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176512
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1csc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)c1)C=O
Show InChI InChI=1S/C25H21N5O5S/c31-13-18(10-23(32)33)29-25(35)16-9-19(36-14-16)11-27-24(34)15-5-7-17(8-6-15)28-22-12-26-20-3-1-2-4-21(20)30-22/h1-9,12-14,18H,10-11H2,(H,27,34)(H,28,30)(H,29,35)(H,32,33)/t18-/m0/s1
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120n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176498
PNG
((S)-4-oxo-3-(2-(5-((4-(quinoxalin-2-ylamino)benzam...)
Show SMILES OC(=O)C[C@H](NC(=O)Cc1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)s1)C=O
Show InChI InChI=1S/C26H23N5O5S/c32-15-18(11-25(34)35)30-24(33)12-19-9-10-20(37-19)13-28-26(36)16-5-7-17(8-6-16)29-23-14-27-21-3-1-2-4-22(21)31-23/h1-10,14-15,18H,11-13H2,(H,28,36)(H,29,31)(H,30,33)(H,34,35)/t18-/m0/s1
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120n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Caspase-1


(Homo sapiens (Human))
BDBM50176517
PNG
(CHEMBL159822 | Z-YVAD-CHO)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C29H36N4O9/c1-17(2)25(28(40)30-18(3)26(38)31-21(15-34)14-24(36)37)33-27(39)23(13-19-9-11-22(35)12-10-19)32-29(41)42-16-20-7-5-4-6-8-20/h4-12,15,17-18,21,23,25,35H,13-14,16H2,1-3H3,(H,30,40)(H,31,38)(H,32,41)(H,33,39)(H,36,37)/t18-,21-,23-,25-/m0/s1
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180n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176515
PNG
((S)-4-oxo-3-(6-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-24(33)34)29-23(32)8-2-1-5-13-26-25(35)17-9-11-18(12-10-17)28-22-15-27-20-6-3-4-7-21(20)30-22/h3-4,6-7,9-12,15-16,19H,1-2,5,8,13-14H2,(H,26,35)(H,28,30)(H,29,32)(H,33,34)/t19-/m0/s1
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190n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176511
PNG
((S)-4-oxo-3-(3-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cc(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cs1)C=O
Show InChI InChI=1S/C24H19N5O5S/c30-12-16(10-22(31)32)27-24(34)20-9-17(13-35-20)28-23(33)14-5-7-15(8-6-14)26-21-11-25-18-3-1-2-4-19(18)29-21/h1-9,11-13,16H,10H2,(H,26,29)(H,27,34)(H,28,33)(H,31,32)/t16-/m0/s1
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260n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176506
PNG
((S)-3-(6-(3-methyl-4-(quinoxalin-2-ylamino)benzami...)
Show SMILES Cc1cc(ccc1Nc1cnc2ccccc2n1)C(=O)NCCCCCC(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C26H29N5O5/c1-17-13-18(10-11-20(17)30-23-15-28-21-7-4-5-8-22(21)31-23)26(36)27-12-6-2-3-9-24(33)29-19(16-32)14-25(34)35/h4-5,7-8,10-11,13,15-16,19H,2-3,6,9,12,14H2,1H3,(H,27,36)(H,29,33)(H,30,31)(H,34,35)/t19-/m0/s1
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320n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176507
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)cn1)C=O
Show InChI InChI=1S/C25H21N7O5/c33-14-17(9-23(34)35)31-25(37)21-12-26-18(10-27-21)11-29-24(36)15-5-7-16(8-6-15)30-22-13-28-19-3-1-2-4-20(19)32-22/h1-8,10,12-14,17H,9,11H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t17-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176503
PNG
((S)-4-oxo-3-((1r,4S)-4-((4-(quinoxalin-2-ylamino)b...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)CC1)C=O
Show InChI InChI=1S/C27H29N5O5/c33-16-21(13-25(34)35)31-27(37)19-7-5-17(6-8-19)14-29-26(36)18-9-11-20(12-10-18)30-24-15-28-22-3-1-2-4-23(22)32-24/h1-4,9-12,15-17,19,21H,5-8,13-14H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t17-,19-,21-/m0/s1
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1.95E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176514
PNG
((S)-4-oxo-3-(2-((4-(quinoxalin-2-ylamino)benzamido...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)o1)C=O
Show InChI InChI=1S/C25H21N5O6/c31-14-17(11-23(32)33)29-25(35)21-10-9-18(36-21)12-27-24(34)15-5-7-16(8-6-15)28-22-13-26-19-3-1-2-4-20(19)30-22/h1-10,13-14,17H,11-12H2,(H,27,34)(H,28,30)(H,29,35)(H,32,33)/t17-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176516
PNG
((S)-4-oxo-3-(7-oxo-7-(4-(quinoxalin-2-ylamino)phen...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCC(=O)Nc1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C25H27N5O5/c31-16-19(14-25(34)35)29-24(33)9-3-1-2-8-23(32)28-18-12-10-17(11-13-18)27-22-15-26-20-6-4-5-7-21(20)30-22/h4-7,10-13,15-16,19H,1-3,8-9,14H2,(H,27,30)(H,28,32)(H,29,33)(H,34,35)/t19-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176501
PNG
((S)-4-oxo-3-(6-(4-(quinoxalin-2-yloxy)benzamido)he...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C25H26N4O6/c30-16-18(14-24(32)33)28-22(31)8-2-1-5-13-26-25(34)17-9-11-19(12-10-17)35-23-15-27-20-6-3-4-7-21(20)29-23/h3-4,6-7,9-12,15-16,18H,1-2,5,8,13-14H2,(H,26,34)(H,28,31)(H,32,33)/t18-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176520
PNG
((S)-4-oxo-3-(7-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C26H29N5O5/c32-17-20(15-25(34)35)30-24(33)9-3-1-2-6-14-27-26(36)18-10-12-19(13-11-18)29-23-16-28-21-7-4-5-8-22(21)31-23/h4-5,7-8,10-13,16-17,20H,1-3,6,9,14-15H2,(H,27,36)(H,29,31)(H,30,33)(H,34,35)/t20-/m0/s1
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2.60E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176499
PNG
((S)-4-oxo-3-(5-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C24H25N5O5/c30-15-18(13-23(32)33)28-22(31)7-3-4-12-25-24(34)16-8-10-17(11-9-16)27-21-14-26-19-5-1-2-6-20(19)29-21/h1-2,5-6,8-11,14-15,18H,3-4,7,12-13H2,(H,25,34)(H,27,29)(H,28,31)(H,32,33)/t18-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176518
PNG
((S)-4-oxo-3-(4-(4-(quinoxalin-2-ylamino)benzamido)...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C=O
Show InChI InChI=1S/C23H23N5O5/c29-14-17(12-22(31)32)27-21(30)6-3-11-24-23(33)15-7-9-16(10-8-15)26-20-13-25-18-4-1-2-5-19(18)28-20/h1-2,4-5,7-10,13-14,17H,3,6,11-12H2,(H,24,33)(H,26,28)(H,27,30)(H,31,32)/t17-/m0/s1
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5.20E+3n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50176492
PNG
((S)-4-oxo-3-(6-(4-(pyrazin-2-ylamino)benzamido)hex...)
Show SMILES OC(=O)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(Nc2cnccn2)cc1)C=O
Show InChI InChI=1S/C21H25N5O5/c27-14-17(12-20(29)30)26-19(28)4-2-1-3-9-24-21(31)15-5-7-16(8-6-15)25-18-13-22-10-11-23-18/h5-8,10-11,13-14,17H,1-4,9,12H2,(H,23,25)(H,24,31)(H,26,28)(H,29,30)/t17-/m0/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Sunesis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against human Caspase 1


Bioorg Med Chem Lett 16: 559-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.10.048
BindingDB Entry DOI: 10.7270/Q2251HRD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%