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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 544.7
BDBM50200308

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

Found 6 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))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Binding affinity to human caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 3


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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n/an/a 69.8n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 7


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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n/an/a>7.00E+3n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 1


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 8


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair
Caspase-6


(Homo sapiens (Human))
BDBM50200308
PNG
((S)-1-(4-(tert-butyldimethylsilyloxy)benzyl)-5-[1-...)
Show SMILES COC[C@@H]1CCCN1S(=O)(=O)c1ccc2N(Cc3ccc(O[Si](C)(C)C(C)(C)C)cc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C27H36N2O6SSi/c1-27(2,3)37(5,6)35-21-11-9-19(10-12-21)17-28-24-14-13-22(16-23(24)25(30)26(28)31)36(32,33)29-15-7-8-20(29)18-34-4/h9-14,16,20H,7-8,15,17-18H2,1-6H3/t20-/m0/s1
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PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



University Hospital of the Westfälische Wilhelms-Universität

Curated by ChEMBL


Assay Description
Inhibition of caspase 6


J Med Chem 49: 6704-15 (2006)


Article DOI: 10.1021/jm051217c
BindingDB Entry DOI: 10.7270/Q2513XV1
More data for this
Ligand-Target Pair