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Compile Data Set for Download or QSAR

Found 106 hits Enz. Inhib. hit(s) with Target = 'Caspase-5'   
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-5


(Homo sapiens (Human))		BDBM222
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H24ClN3O9S2/c27-20-4-2-1-3-16(20)13-40-14-23(32)21(10-24(33)34)30-25(35)15-5-6-17(28-11-15)12-29-41(38,39)18-7-8-22(31)19(9-18)26(36)37/h1-9,11,21,29,31H,10,12-14H2,(H,30,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 1.10E+4 -28.3n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM220
PNG
(5-{[(4-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1)C=O |r|
Show InChI InChI=1S/C19H18N2O9S/c22-10-13(7-17(24)25)21-18(26)12-3-1-11(2-4-12)9-20-31(29,30)14-5-6-16(23)15(8-14)19(27)28/h1-6,8,10,13,20,23H,7,9H2,(H,21,26)(H,24,25)(H,27,28)/t13-/m0/s1
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 1.20E+4 -28.1n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM221
PNG
(5-{[(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C=O |r|
Show InChI InChI=1S/C18H17N3O9S/c22-9-12(5-16(24)25)21-17(26)10-1-2-11(19-7-10)8-20-31(29,30)13-3-4-15(23)14(6-13)18(27)28/h1-4,6-7,9,12,20,23H,5,8H2,(H,21,26)(H,24,25)(H,27,28)/t12-/m0/s1
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 2.20E+4 -26.6n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM224
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C24H22ClN3O9S3/c25-16-4-2-1-3-13(16)11-38-12-19(30)17(8-22(31)32)28-23(33)20-9-26-21(39-20)10-27-40(36,37)14-5-6-18(29)15(7-14)24(34)35/h1-7,9,17,27,29H,8,10-12H2,(H,28,33)(H,31,32)(H,34,35)/t17-/m0/s1
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 2.30E+4 -26.5n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM225
PNG
((S)-5-5-(1-Carboxymethyl-2-oxo-ethylcarbamoyl)-thi...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C=O |r|
Show InChI InChI=1S/C17H16N2O9S2/c20-8-9(5-15(22)23)19-16(24)14-4-1-10(29-14)7-18-30(27,28)11-2-3-13(21)12(6-11)17(25)26/h1-4,6,8-9,18,21H,5,7H2,(H,19,24)(H,22,23)(H,25,26)/t9-/m0/s1
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 2.40E+4 -26.4n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM223
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)nc1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN4O9S2/c26-18-4-2-1-3-14(18)12-40-13-21(32)19(8-23(33)34)30-24(35)15-9-27-22(28-10-15)11-29-41(38,39)16-5-6-20(31)17(7-16)25(36)37/h1-7,9-10,19,29,31H,8,11-13H2,(H,30,35)(H,33,34)(H,36,37)/t19-/m0/s1
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 3.20E+4 -25.7n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM227
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES Cc1cc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)sc1C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C26H25ClN2O9S3/c1-14-8-16(11-28-41(37,38)17-6-7-21(30)18(9-17)26(35)36)40-24(14)25(34)29-20(10-23(32)33)22(31)13-39-12-15-4-2-3-5-19(15)27/h2-9,20,28,30H,10-13H2,1H3,(H,29,34)(H,32,33)(H,35,36)/t20-/m0/s1
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 3.60E+4 -25.4n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM226
PNG
((S)-5-({5-[1-Carboxymethyl-3-(2-chloro-benzylsulfa...)
Show SMILES OC(=O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(c2)C(O)=O)s1)C(=O)CSCc1ccccc1Cl |r|
Show InChI InChI=1S/C25H23ClN2O9S3/c26-18-4-2-1-3-14(18)12-38-13-21(30)19(10-23(31)32)28-24(33)22-8-5-15(39-22)11-27-40(36,37)16-6-7-20(29)17(9-16)25(34)35/h1-9,19,27,29H,10-13H2,(H,28,33)(H,31,32)(H,34,35)/t19-/m0/s1
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 6.30E+4 -24.0n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM219
PNG
(5-({[(5-{[(2S)-1-carboxy-4-{[(2-chlorophenyl)methy...)
Show SMILES CN(Cc1ccc(s1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1Cl)Cc1ccc(O)c(c1)C(O)=O |r|
Show InChI InChI=1S/C27H27ClN2O7S2/c1-30(12-16-6-8-22(31)19(10-16)27(36)37)13-18-7-9-24(39-18)26(35)29-21(11-25(33)34)23(32)15-38-14-17-4-2-3-5-20(17)28/h2-10,21,31H,11-15H2,1H3,(H,29,35)(H,33,34)(H,36,37)/t21-/m0/s1
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 9.80E+4 -22.9n/an/an/an/an/a7.425



Sunesis Pharmaceuticals



Assay Description
The effectiveness of compounds against the activity of human recombinant caspase-1-8 was measured using fluorometric assays. Assays were carried out ...

J Med Chem 45: 5005-22 (2002)


Article DOI: 10.1021/jm020230j
BindingDB Entry DOI: 10.7270/Q2B56GW5
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50022271
PNG
(2-(3-Benzoylphenyl)propionic acid | 2-(3-benzoylph...)
Show SMILES CC(C(O)=O)c1cccc(c1)C(=O)c1ccccc1
Show InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
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n/an/a 1.00E+4n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM85511
PNG
(CAS_74103-07-4 | KETOROLAC | Ketorolac tris salt |...)
Show SMILES OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Show InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
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n/an/a 1.00E+3n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50233673
PNG
((+)-2-(4-(1-oxoisoindolin-2-yl)phenyl)propanoic ac...)
Show SMILES CC(C(O)=O)c1ccc(cc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)
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n/an/a 590n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50009859
PNG
((+-)-2-(p-isobutylphenyl)propionic acid | (+-)-alp...)
Show SMILES CC(C)Cc1ccc(cc1)C(C)C(O)=O
Show InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
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n/an/a 8.10E+3n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50240374
PNG
(3-(4-biphenylylcarbonyl)propionic acid | 3-(4-phen...)
Show SMILES OC(=O)CCC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
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n/an/a 870n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM223312
PNG
(Felbinac)
Show SMILES OC(=O)Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
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n/an/a 2.60E+3n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50339185
PNG
((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid | ...)
Show SMILES COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O |r|
Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
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n/an/a 1.10E+4n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM223313
PNG
(Tiaprofenic acid)
Show SMILES CC(C(O)=O)c1ccc(s1)C(=O)c1ccccc1
Show InChI InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
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n/an/a 470n/an/an/an/a7.4n/a



University of Colorado



Assay Description
Experiments were performed in a 384-well format (Greiner no. 781207) as per the conditions noted here. Caspase-1: 2.5 nM enzyme, 6.5 mM WEHD substrat...

Cell Chem Biol 24: 281-292 (2017)


Article DOI: 10.1016/j.chembiol.2017.02.003
BindingDB Entry DOI: 10.7270/Q2C53JQX
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200547
PNG
(CHEMBL3949842)
Show SMILES C(Cc1ccccc1)N1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C24H34N6/c1-2-8-21(9-3-1)10-15-27-16-18-29(19-17-27)23-20-22(28-11-4-5-12-28)25-24(26-23)30-13-6-7-14-30/h1-3,8-9,20H,4-7,10-19H2
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 16n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200556
PNG
(CHEMBL3904435)
Show SMILES [O-][N+](=O)c1ccccc1CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C23H31N7O2/c31-30(32)20-8-2-1-7-19(20)18-26-13-15-28(16-14-26)22-17-21(27-9-3-4-10-27)24-23(25-22)29-11-5-6-12-29/h1-2,7-8,17H,3-6,9-16,18H2
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 24n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200544
PNG
(CHEMBL3970645)
Show SMILES O=C(c1ccccc1)c1ccc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)cc1
Show InChI InChI=1S/C30H36N6O/c37-29(25-8-2-1-3-9-25)26-12-10-24(11-13-26)23-33-18-20-35(21-19-33)28-22-27(34-14-4-5-15-34)31-30(32-28)36-16-6-7-17-36/h1-3,8-13,22H,4-7,14-21,23H2
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 28n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200545
PNG
(CHEMBL3965572)
Show SMILES C(N1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)c1ccncc1
Show InChI InChI=1S/C22H31N7/c1-2-10-27(9-1)20-17-21(25-22(24-20)29-11-3-4-12-29)28-15-13-26(14-16-28)18-19-5-7-23-8-6-19/h5-8,17H,1-4,9-16,18H2
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 34n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200543
PNG
(CHEMBL3941088)
Show SMILES COc1cc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)cc(OC)c1
Show InChI InChI=1S/C25H36N6O2/c1-32-21-15-20(16-22(17-21)33-2)19-28-11-13-30(14-12-28)24-18-23(29-7-3-4-8-29)26-25(27-24)31-9-5-6-10-31/h15-18H,3-14,19H2,1-2H3
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 34n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200549
PNG
(CHEMBL3932441)
Show SMILES C(N1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)c1ccccc1
Show InChI InChI=1S/C23H32N6/c1-2-8-20(9-3-1)19-26-14-16-28(17-15-26)22-18-21(27-10-4-5-11-27)24-23(25-22)29-12-6-7-13-29/h1-3,8-9,18H,4-7,10-17,19H2
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 41n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200550
PNG
(CHEMBL3905486)
Show SMILES C1CCN(C1)c1cc(nc(n1)N1CCCC1)N1CCNCC1
Show InChI InChI=1S/C16H26N6/c1-2-8-20(7-1)14-13-15(21-11-5-17-6-12-21)19-16(18-14)22-9-3-4-10-22/h13,17H,1-12H2
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 47n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200552
PNG
(CHEMBL3898411)
Show SMILES FC(F)(F)c1cc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C25H30F6N6/c26-24(27,28)19-13-18(14-20(15-19)25(29,30)31)17-34-9-11-36(12-10-34)22-16-21(35-5-1-2-6-35)32-23(33-22)37-7-3-4-8-37/h13-16H,1-12,17H2
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 48n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200548
PNG
(CHEMBL3895496)
Show SMILES C(N1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)c1cccnc1
Show InChI InChI=1S/C22H31N7/c1-2-9-27(8-1)20-16-21(25-22(24-20)29-10-3-4-11-29)28-14-12-26(13-15-28)18-19-6-5-7-23-17-19/h5-7,16-17H,1-4,8-15,18H2
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 59n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200551
PNG
(CHEMBL3978901)
Show SMILES C(C1CCCCC1)N1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C23H38N6/c1-2-8-20(9-3-1)19-26-14-16-28(17-15-26)22-18-21(27-10-4-5-11-27)24-23(25-22)29-12-6-7-13-29/h18,20H,1-17,19H2
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 59n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200553
PNG
(CHEMBL3898379)
Show SMILES CC1Oc2c(C)c(C)c(O)c(C)c2CC1CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1
Show InChI InChI=1S/C30H44N6O2/c1-20-21(2)29-25(22(3)28(20)37)17-24(23(4)38-29)19-33-13-15-35(16-14-33)27-18-26(34-9-5-6-10-34)31-30(32-27)36-11-7-8-12-36/h18,23-24,37H,5-17,19H2,1-4H3
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 81n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200555
PNG
(CHEMBL3984293)
Show SMILES [O-][N+](=O)c1ccc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)cc1
Show InChI InChI=1S/C23H31N7O2/c31-30(32)20-7-5-19(6-8-20)18-26-13-15-28(16-14-26)22-17-21(27-9-1-2-10-27)24-23(25-22)29-11-3-4-12-29/h5-8,17H,1-4,9-16,18H2
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 99n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200546
PNG
(CHEMBL3939229)
Show SMILES COc1cccc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)c1
Show InChI InChI=1S/C24H34N6O/c1-31-21-8-6-7-20(17-21)19-27-13-15-29(16-14-27)23-18-22(28-9-2-3-10-28)25-24(26-23)30-11-4-5-12-30/h6-8,17-18H,2-5,9-16,19H2,1H3
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 111n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM50200554
PNG
(CHEMBL3968765)
Show SMILES FC(F)(F)c1ccc(CN2CCN(CC2)c2cc(nc(n2)N2CCCC2)N2CCCC2)cc1
Show InChI InChI=1S/C24H31F3N6/c25-24(26,27)20-7-5-19(6-8-20)18-30-13-15-32(16-14-30)22-17-21(31-9-1-2-10-31)28-23(29-22)33-11-3-4-12-33/h5-8,17H,1-4,9-16,18H2
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 135n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM166683
PNG
(U74389G (B9))
Show SMILES C[C@]12CC=C3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1 |r,c:3,12,t:8|
Show InChI InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28-,29-,31+,36-,37-/m0/s1
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 210n/an/an/an/an/an/an/an/a



DePaul University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DTT-activated caspase-5 expressed in Escherichia coli using Ac-WEHD-AMC as substrate preincubated for 30 mins followe...

Bioorg Med Chem Lett 26: 5476-5480 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.025
BindingDB Entry DOI: 10.7270/Q2NZ89M0
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160786
PNG
(US10167313, Compound 53 | US9045524, 53)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C31H38N4O11S/c1-19(2)26(29(41)32-22(16-24(36)37)14-15-47(3,44)45)34-30(42)27(21-12-8-5-9-13-21)35-28(40)23(17-25(38)39)33-31(43)46-18-20-10-6-4-7-11-20/h4-15,19,22-23,26-27H,16-18H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,36,37)(H,38,39)/b15-14+/t22-,23+,26+,27+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160841
PNG
(US9045524, 111)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C36H42N4O11S/c1-22(2)32(35(47)37-26(19-30(41)42)16-17-52(3,49)50)40-34(46)28(18-25-14-9-13-24-12-7-8-15-27(24)25)38-33(45)29(20-31(43)44)39-36(48)51-21-23-10-5-4-6-11-23/h4-17,22,26,28-29,32H,18-21H2,1-3H3,(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,42)(H,43,44)/b17-16+/t26-,28+,29+,32+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160849
PNG
(US9045524, 123)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H37ClN4O11S/c1-18(2)26(29(42)33-21(15-24(37)38)14-23(32)48(3,45)46)35-30(43)27(20-12-8-5-9-13-20)36-28(41)22(16-25(39)40)34-31(44)47-17-19-10-6-4-7-11-19/h4-14,18,21-22,26-27H,15-17H2,1-3H3,(H,33,42)(H,34,44)(H,35,43)(H,36,41)(H,37,38)(H,39,40)/b23-14+/t21-,22+,26+,27+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160781
PNG
(US10167313, Compound 48 | US9045524, 48)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C35H40ClN5O11S/c1-20(2)31(34(48)38-24(17-29(42)43)16-28(36)53(3,50)51)41-33(47)26(15-23-14-13-22-11-7-8-12-25(22)37-23)39-32(46)27(18-30(44)45)40-35(49)52-19-21-9-5-4-6-10-21/h4-14,16,20,24,26-27,31H,15,17-19H2,1-3H3,(H,38,48)(H,39,46)(H,40,49)(H,41,47)(H,42,43)(H,44,45)/b28-16+/t24-,26+,27+,31+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160783
PNG
(US10167313, Compound 50 | US9045524, 50)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(O)=O)\C=C(/Cl)S(C)(=O)=O |r|
Show InChI InChI=1S/C30H35ClN4O8S2/c1-18(2)28(30(39)33-22(17-27(36)37)16-26(31)44(4,40)41)34-29(38)25(35-45(42,43)23-13-9-19(3)10-14-23)15-21-12-11-20-7-5-6-8-24(20)32-21/h5-14,16,18,22,25,28,35H,15,17H2,1-4H3,(H,33,39)(H,34,38)(H,36,37)/b26-16+/t22-,25+,28+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160769
PNG
(US10167313, Compound 36 | US9045524, 36)
Show SMILES CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)\C=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C20H29NO6S/c1-19(2,3)26-17(22)14-15(21-18(23)27-20(4,5)6)12-13-28(24,25)16-10-8-7-9-11-16/h7-13,15H,14H2,1-6H3,(H,21,23)/b13-12+/t15-/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160770
PNG
(US10167313, Compound 37 | US9045524, 37)
Show SMILES CC(C)(C)OC(=O)C[C@H](N)\C=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C15H21NO4S/c1-15(2,3)20-14(17)11-12(16)9-10-21(18,19)13-7-5-4-6-8-13/h4-10,12H,11,16H2,1-3H3/b10-9+/t12-/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160750
PNG
(US10167313, Compound 16 | US9045524, 16)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C29H37N3O8/c1-18(2)23(27(36)37)31-26(35)24(20-14-10-7-11-15-20)32-25(34)21(16-22(33)40-29(3,4)5)30-28(38)39-17-19-12-8-6-9-13-19/h6-15,18,21,23-24H,16-17H2,1-5H3,(H,30,38)(H,31,35)(H,32,34)(H,36,37)/t21-,23-,24-/m0/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160784
PNG
(US10167313, Compound 51 | US9045524, 51)
Show SMILES COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(C)C)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C36H46N4O11S/c1-22(2)31(34(44)37-27(19-29(41)49-3)15-16-52(5,47)48)39-35(45)32(26-17-24-13-9-10-14-25(24)18-26)40-33(43)28(20-30(42)50-4)38-36(46)51-21-23-11-7-6-8-12-23/h6-16,22,26-28,31-32H,17-21H2,1-5H3,(H,37,44)(H,38,46)(H,39,45)(H,40,43)/b16-15+/t27-,28+,31+,32+/m1/s1
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n/an/a>3.00E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160786
PNG
(US10167313, Compound 53 | US9045524, 53)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C31H38N4O11S/c1-19(2)26(29(41)32-22(16-24(36)37)14-15-47(3,44)45)34-30(42)27(21-12-8-5-9-13-21)35-28(40)23(17-25(38)39)33-31(43)46-18-20-10-6-4-7-11-20/h4-15,19,22-23,26-27H,16-18H2,1-3H3,(H,32,41)(H,33,43)(H,34,42)(H,35,40)(H,36,37)(H,38,39)/b15-14+/t22-,23+,26+,27+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160824
PNG
(US10167313, Compound 93 | US9045524, 93)
Show SMILES CS(=O)(=O)\C=C\[C@@H](N)CC(O)=O |r|
Show InChI InChI=1S/C6H11NO4S/c1-12(10,11)3-2-5(7)4-6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160766
PNG
(US10167313, Compound 33 | US9045524, 33)
Show SMILES CC(C)(C)OC(=O)C[C@H](N)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)7-8(11)5-6-16(4,13)14/h5-6,8H,7,11H2,1-4H3/b6-5+/t8-/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160804
PNG
(US9045524, 71)
Show SMILES CC(C)[C@H](NC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r,w:7.7|
Show InChI InChI=1S/C35H41N5O11S/c1-21(2)31(34(47)37-25(18-29(41)42)15-16-52(3,49)50)40-33(46)27(17-24-14-13-23-11-7-8-12-26(23)36-24)38-32(45)28(19-30(43)44)39-35(48)51-20-22-9-5-4-6-10-22/h4-16,21,25,27-28,31H,17-20H2,1-3H3,(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,42)(H,43,44)/b16-15+/t25-,27?,28+,31+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160788
PNG
(US10167313, Compound 55 | US9045524, 55)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C35H41N5O11S/c1-21(2)31(34(47)37-25(18-29(41)42)15-16-52(3,49)50)40-33(46)27(17-24-14-13-23-11-7-8-12-26(23)36-24)38-32(45)28(19-30(43)44)39-35(48)51-20-22-9-5-4-6-10-22/h4-16,21,25,27-28,31H,17-20H2,1-3H3,(H,37,47)(H,38,45)(H,39,48)(H,40,46)(H,41,42)(H,43,44)/b16-15+/t25-,27+,28+,31+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160798
PNG
(US10167313, Compound 65 | US9045524, 65)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)Oc1ccccc1 |r|
Show InChI InChI=1S/C40H43N5O12S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-58(54,55)57-30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32+,33+,36+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160803
PNG
(US9045524, 70)
Show SMILES CC(C)[C@H](NC(=O)C(Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r,w:7.7|
Show InChI InChI=1S/C40H43N5O11S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-57(54,55)30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32?,33+,36+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160796
PNG
(US10167313, Compound 63 | US9045524, 63)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(O)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H43N5O11S/c1-25(2)36(39(52)42-29(22-34(46)47)19-20-57(54,55)30-14-7-4-8-15-30)45-38(51)32(21-28-18-17-27-13-9-10-16-31(27)41-28)43-37(50)33(23-35(48)49)44-40(53)56-24-26-11-5-3-6-12-26/h3-20,25,29,32-33,36H,21-24H2,1-2H3,(H,42,52)(H,43,50)(H,44,53)(H,45,51)(H,46,47)(H,48,49)/b20-19+/t29-,32+,33+,36+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))		BDBM160799
PNG
(US10167313, Compound 66 | US9045524, 66)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc2ccccc2n1)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)OC(C)(C)C)\C=C\S(=O)(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C46H62N6O12S/c1-30(2)40(43(57)48-34(27-38(53)63-45(3,4)5)20-25-65(59,60)52-21-23-61-24-22-52)51-42(56)36(26-33-19-18-32-16-12-13-17-35(32)47-33)49-41(55)37(28-39(54)64-46(6,7)8)50-44(58)62-29-31-14-10-9-11-15-31/h9-20,25,30,34,36-37,40H,21-24,26-29H2,1-8H3,(H,48,57)(H,49,55)(H,50,58)(H,51,56)/b25-20+/t34-,36+,37+,40+/m1/s1
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n/an/a>3.33E+3n/an/an/an/an/a37



NOVAGENESIS FOUNDATION

US Patent


Assay Description
Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspas...

US Patent US9045524 (2015)


BindingDB Entry DOI: 10.7270/Q2GT5KX8
More data for this
Ligand-Target Pair
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