Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 466.5 BDBM10544

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

Found 4 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM10544 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-ethyl-2-hydro...) Show SMILES CCC(O)(CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C23H34N2O6S/c1-5-23(31,6-2)22(30)25-20(15(3)4)21(29)24-17(12-19(27)28)18(26)14-32-13-16-10-8-7-9-11-16/h7-11,15,17,20,31H,5-6,12-14H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 15: 3886-90 (2005) Article DOI: 10.1016/j.bmcl.2005.05.116 BindingDB Entry DOI: 10.7270/Q2959FS7
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM10544 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-ethyl-2-hydro...) Show SMILES CCC(O)(CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C23H34N2O6S/c1-5-23(31,6-2)22(30)25-20(15(3)4)21(29)24-17(12-19(27)28)18(26)14-32-13-16-10-8-7-9-11-16/h7-11,15,17,20,31H,5-6,12-14H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.58E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 15: 3886-90 (2005) Article DOI: 10.1016/j.bmcl.2005.05.116 BindingDB Entry DOI: 10.7270/Q2959FS7
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM10544 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-ethyl-2-hydro...) Show SMILES CCC(O)(CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C23H34N2O6S/c1-5-23(31,6-2)22(30)25-20(15(3)4)21(29)24-17(12-19(27)28)18(26)14-32-13-16-10-8-7-9-11-16/h7-11,15,17,20,31H,5-6,12-14H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 15: 3886-90 (2005) Article DOI: 10.1016/j.bmcl.2005.05.116 BindingDB Entry DOI: 10.7270/Q2959FS7
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM10544 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-ethyl-2-hydro...) Show SMILES CCC(O)(CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C23H34N2O6S/c1-5-23(31,6-2)22(30)25-20(15(3)4)21(29)24-17(12-19(27)28)18(26)14-32-13-16-10-8-7-9-11-16/h7-11,15,17,20,31H,5-6,12-14H2,1-4H3,(H,24,29)(H,25,30)(H,27,28)/t17-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 15: 3886-90 (2005) Article DOI: 10.1016/j.bmcl.2005.05.116 BindingDB Entry DOI: 10.7270/Q2959FS7
					More data for this Ligand-Target Pair