Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 452.5 BDBM10540

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))	BDBM10540 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-hydroxy-...) Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,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	118	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-1 (Homo sapiens (Human))	BDBM10540 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-hydroxy-...) Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,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	3.02E+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-7 (Homo sapiens (Human))	BDBM10540 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-hydroxy-...) Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,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	3.41E+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))	BDBM10540 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-hydroxy-...) Show SMILES CC(C)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,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	7.34E+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