Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 621.5 BDBM10531

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-8 (Homo sapiens (Human))	BDBM10531 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C29H37BrN2O6S/c1-17(2)26(21-13-20(30)11-12-24(21)38-5)28(36)32-27(18(3)4)29(37)31-22(14-25(34)35)23(33)16-39-15-19-9-7-6-8-10-19/h6-13,17-18,22,26-27H,14-16H2,1-5H3,(H,31,37)(H,32,36)(H,34,35)/t22-,26-,27-/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	1.32E+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-3 (Homo sapiens (Human))	BDBM10531 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C29H37BrN2O6S/c1-17(2)26(21-13-20(30)11-12-24(21)38-5)28(36)32-27(18(3)4)29(37)31-22(14-25(34)35)23(33)16-39-15-19-9-7-6-8-10-19/h6-13,17-18,22,26-27H,14-16H2,1-5H3,(H,31,37)(H,32,36)(H,34,35)/t22-,26-,27-/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	9.45E+3	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))	BDBM10531 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C29H37BrN2O6S/c1-17(2)26(21-13-20(30)11-12-24(21)38-5)28(36)32-27(18(3)4)29(37)31-22(14-25(34)35)23(33)16-39-15-19-9-7-6-8-10-19/h6-13,17-18,22,26-27H,14-16H2,1-5H3,(H,31,37)(H,32,36)(H,34,35)/t22-,26-,27-/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	>1.00E+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 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))	BDBM10531 ((3S)-5-(benzylsulfanyl)-3-[(2S)-2-[(2S)-2-(5-bromo...) Show SMILES COc1ccc(Br)cc1[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1 |r| Show InChI InChI=1S/C29H37BrN2O6S/c1-17(2)26(21-13-20(30)11-12-24(21)38-5)28(36)32-27(18(3)4)29(37)31-22(14-25(34)35)23(33)16-39-15-19-9-7-6-8-10-19/h6-13,17-18,22,26-27H,14-16H2,1-5H3,(H,31,37)(H,32,36)(H,34,35)/t22-,26-,27-/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	>1.00E+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 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