Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.5 BDBM10537

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))	BDBM10537 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C25H30N2O6S/c1-16(2)22(27-25(33)23(31)18-11-7-4-8-12-18)24(32)26-19(13-21(29)30)20(28)15-34-14-17-9-5-3-6-10-17/h3-12,16,19,22-23,31H,13-15H2,1-2H3,(H,26,32)(H,27,33)(H,29,30)/t19-,22-,23+/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	41	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 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))	BDBM10537 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C25H30N2O6S/c1-16(2)22(27-25(33)23(31)18-11-7-4-8-12-18)24(32)26-19(13-21(29)30)20(28)15-34-14-17-9-5-3-6-10-17/h3-12,16,19,22-23,31H,13-15H2,1-2H3,(H,26,32)(H,27,33)(H,29,30)/t19-,22-,23+/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	1.05E+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))	BDBM10537 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C25H30N2O6S/c1-16(2)22(27-25(33)23(31)18-11-7-4-8-12-18)24(32)26-19(13-21(29)30)20(28)15-34-14-17-9-5-3-6-10-17/h3-12,16,19,22-23,31H,13-15H2,1-2H3,(H,26,32)(H,27,33)(H,29,30)/t19-,22-,23+/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	1.15E+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))	BDBM10537 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2R)-2-hydroxy-...) Show SMILES CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C25H30N2O6S/c1-16(2)22(27-25(33)23(31)18-11-7-4-8-12-18)24(32)26-19(13-21(29)30)20(28)15-34-14-17-9-5-3-6-10-17/h3-12,16,19,22-23,31H,13-15H2,1-2H3,(H,26,32)(H,27,33)(H,29,30)/t19-,22-,23+/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	4.16E+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