Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 580.6 BDBM50160982

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-1 (Homo sapiens (Human))	BDBM50160982 ((S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O Show InChI InChI=1S/C29H32N4O7S/c1-2-22(28(37)32-21(14-26(35)36)23(34)18-41-17-19-8-4-3-5-9-19)33-13-12-30-27(29(33)38)31-15-20-16-39-24-10-6-7-11-25(24)40-20/h3-13,20-22H,2,14-18H2,1H3,(H,30,31)(H,32,37)(H,35,36)/t20?,21-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.0870	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50160982 ((S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O Show InChI InChI=1S/C29H32N4O7S/c1-2-22(28(37)32-21(14-26(35)36)23(34)18-41-17-19-8-4-3-5-9-19)33-13-12-30-27(29(33)38)31-15-20-16-39-24-10-6-7-11-25(24)40-20/h3-13,20-22H,2,14-18H2,1H3,(H,30,31)(H,32,37)(H,35,36)/t20?,21-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50160982 ((S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O Show InChI InChI=1S/C29H32N4O7S/c1-2-22(28(37)32-21(14-26(35)36)23(34)18-41-17-19-8-4-3-5-9-19)33-13-12-30-27(29(33)38)31-15-20-16-39-24-10-6-7-11-25(24)40-20/h3-13,20-22H,2,14-18H2,1H3,(H,30,31)(H,32,37)(H,35,36)/t20?,21-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50160982 ((S)-5-Benzylsulfanyl-3-(2-{3-[(2,3-dihydro-benzo[1...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O Show InChI InChI=1S/C29H32N4O7S/c1-2-22(28(37)32-21(14-26(35)36)23(34)18-41-17-19-8-4-3-5-9-19)33-13-12-30-27(29(33)38)31-15-20-16-39-24-10-6-7-11-25(24)40-20/h3-13,20-22H,2,14-18H2,1H3,(H,30,31)(H,32,37)(H,35,36)/t20?,21-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair