Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 582.6 BDBM10554

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))	BDBM10554 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{1-[2-methoxy-5-...) Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1 |r| Show InChI InChI=1S/C29H34N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	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))	BDBM10554 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{1-[2-methoxy-5-...) Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1 |r| Show InChI InChI=1S/C29H34N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	97	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))	BDBM10554 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{1-[2-methoxy-5-...) Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1 |r| Show InChI InChI=1S/C29H34N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.29E+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-1 (Homo sapiens (Human))	BDBM10554 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-{1-[2-methoxy-5-...) Show SMILES COc1ccc(cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)-c1nc(C)no1 |r| Show InChI InChI=1S/C29H34N4O7S/c1-17(2)27(28(38)31-22(14-26(36)37)23(34)16-41-15-19-8-6-5-7-9-19)32-25(35)13-21-12-20(10-11-24(21)39-4)29-30-18(3)33-40-29/h5-12,17,22,27H,13-16H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t22-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.45E+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