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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 722.8
BDBM160827

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))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
n/an/a 1.30E+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-1


(Homo sapiens (Human))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
n/an/a 1.30E+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))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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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))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
KEGG

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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))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
n/an/a>1.00E+4n/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))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
n/an/a>1.00E+4n/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-9


(Homo sapiens (Human))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
PDB
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US Patent
n/an/a>1.00E+4n/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-9


(Homo sapiens (Human))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
PDB
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US Patent
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-7


(Homo sapiens (Human))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
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-3


(Homo sapiens (Human))
BDBM160827
PNG
(US10167313, Compound 96 | US9045524, 96)
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=C\S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C36H42N4O10S/c1-23(2)32(35(46)37-24(3)33(44)38-27(21-31(42)43)18-19-51(48,49)29-12-8-5-9-13-29)40-34(45)30(20-25-14-16-28(41)17-15-25)39-36(47)50-22-26-10-6-4-7-11-26/h4-19,23-24,27,30,32,41H,20-22H2,1-3H3,(H,37,46)(H,38,44)(H,39,47)(H,40,45)(H,42,43)/b19-18+/t24-,27+,30-,32-/m0/s1
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US Patent
n/an/a>1.00E+4n/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