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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 426.4
BDBM160794

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 10 hits in this display   
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))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
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US Patent
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))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
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US Patent
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-7


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
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US Patent
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-9


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
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US Patent
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-9


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
PDB
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US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



Genesis Technologies Limited

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 US10167313 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81G59
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
PDB
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US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



Genesis Technologies Limited

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 US10167313 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81G59
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
PDB
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US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



Genesis Technologies Limited

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 US10167313 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81G59
More data for this
Ligand-Target Pair
Caspase-5


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



Genesis Technologies Limited

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 US10167313 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81G59
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
PDB
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US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



Genesis Technologies Limited

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 US10167313 (2019)


BindingDB Entry DOI: 10.7270/Q2Q81G59
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM160794
PNG
(US10167313, Compound 61 | US9045524, 61)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(O)=O)\C=C\S(C)(=O)=O |r|
Show InChI InChI=1S/C19H26N2O7S/c1-13(2)17(21-19(25)28-12-14-7-5-4-6-8-14)18(24)20-15(11-16(22)23)9-10-29(3,26)27/h4-10,13,15,17H,11-12H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/b10-9+/t15-,17+/m1/s1
PDB
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US Patent
n/an/a>3.33E+3n/an/an/an/an/an/a



NOVAGENESIS FOUNDATION

US Patent


Assay Description
To test the efficacy of caspase-3 inhibitors at the cellular level, the ability of selected compounds to inhibit the proteolytic cleavage of PARP (po...


US Patent US9045524 (2015)


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