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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 738.8
BDBM160841

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-3


(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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US Patent
n/an/a 80n/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-2


(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-4


(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-10


(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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US Patent
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-6


(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-7


(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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US Patent
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-8


(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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US Patent
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-9


(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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US Patent
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-1


(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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US Patent
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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US Patent
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