Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 669.6 BDBM10530

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))	BDBM10530 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C33H37BrN2O6S/c1-21(2)31(33(41)35-27(18-30(38)39)28(37)20-43-19-23-12-8-5-9-13-23)36-32(40)26(16-22-10-6-4-7-11-22)25-17-24(34)14-15-29(25)42-3/h4-15,17,21,26-27,31H,16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/t26-,27-,31-/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	181	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))	BDBM10530 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C33H37BrN2O6S/c1-21(2)31(33(41)35-27(18-30(38)39)28(37)20-43-19-23-12-8-5-9-13-23)36-32(40)26(16-22-10-6-4-7-11-22)25-17-24(34)14-15-29(25)42-3/h4-15,17,21,26-27,31H,16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/t26-,27-,31-/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	4.20E+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))	BDBM10530 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C33H37BrN2O6S/c1-21(2)31(33(41)35-27(18-30(38)39)28(37)20-43-19-23-12-8-5-9-13-23)36-32(40)26(16-22-10-6-4-7-11-22)25-17-24(34)14-15-29(25)42-3/h4-15,17,21,26-27,31H,16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/t26-,27-,31-/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	5.81E+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))	BDBM10530 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C33H37BrN2O6S/c1-21(2)31(33(41)35-27(18-30(38)39)28(37)20-43-19-23-12-8-5-9-13-23)36-32(40)26(16-22-10-6-4-7-11-22)25-17-24(34)14-15-29(25)42-3/h4-15,17,21,26-27,31H,16,18-20H2,1-3H3,(H,35,41)(H,36,40)(H,38,39)/t26-,27-,31-/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	5.83E+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