Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 562.6 BDBM10543

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))	BDBM10543 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-hydroxy-2,2-d...) Show SMILES CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C31H34N2O6S/c1-21(2)28(33-30(38)31(39,23-14-8-4-9-15-23)24-16-10-5-11-17-24)29(37)32-25(18-27(35)36)26(34)20-40-19-22-12-6-3-7-13-22/h3-17,21,25,28,39H,18-20H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/t25-,28-/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	1.30E+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))	BDBM10543 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-hydroxy-2,2-d...) Show SMILES CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C31H34N2O6S/c1-21(2)28(33-30(38)31(39,23-14-8-4-9-15-23)24-16-10-5-11-17-24)29(37)32-25(18-27(35)36)26(34)20-40-19-22-12-6-3-7-13-22/h3-17,21,25,28,39H,18-20H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/t25-,28-/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-8 (Homo sapiens (Human))	BDBM10543 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-hydroxy-2,2-d...) Show SMILES CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C31H34N2O6S/c1-21(2)28(33-30(38)31(39,23-14-8-4-9-15-23)24-16-10-5-11-17-24)29(37)32-25(18-27(35)36)26(34)20-40-19-22-12-6-3-7-13-22/h3-17,21,25,28,39H,18-20H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/t25-,28-/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	>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))	BDBM10543 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-(2-hydroxy-2,2-d...) Show SMILES CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C31H34N2O6S/c1-21(2)28(33-30(38)31(39,23-14-8-4-9-15-23)24-16-10-5-11-17-24)29(37)32-25(18-27(35)36)26(34)20-40-19-22-12-6-3-7-13-22/h3-17,21,25,28,39H,18-20H2,1-2H3,(H,32,37)(H,33,38)(H,35,36)/t25-,28-/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