Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 500.6 BDBM10666

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))	BDBM10666 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(3-methoxyphe...) Show SMILES COc1cccc(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2)c1 |r| Show InChI InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-10-7-11-20(12-19)34-3)26(33)27-21(14-24(31)32)22(29)16-35-15-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-,25-/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	210	n/a	n/a	n/a	n/a	7.0	37
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 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM10666 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(3-methoxyphe...) Show SMILES COc1cccc(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2)c1 |r| Show InChI InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-10-7-11-20(12-19)34-3)26(33)27-21(14-24(31)32)22(29)16-35-15-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-,25-/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	3.10E+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 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM10666 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(3-methoxyphe...) Show SMILES COc1cccc(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2)c1 |r| Show InChI InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-10-7-11-20(12-19)34-3)26(33)27-21(14-24(31)32)22(29)16-35-15-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-,25-/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	1.40E+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 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM10666 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(3-methoxyphe...) Show SMILES COc1cccc(CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc2ccccc2)c1 |r| Show InChI InChI=1S/C26H32N2O6S/c1-17(2)25(28-23(30)13-19-10-7-11-20(12-19)34-3)26(33)27-21(14-24(31)32)22(29)16-35-15-18-8-5-4-6-9-18/h4-12,17,21,25H,13-16H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-,25-/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	1.40E+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 14: 805-8 (2004) Article DOI: 10.1016/j.bmcl.2003.10.064 BindingDB Entry DOI: 10.7270/Q20P0X88
					More data for this Ligand-Target Pair