Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 556.6 BDBM50160983

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))	BDBM50160983 ((S)-5-Benzylsulfanyl-3-(2-{3-[3-(3-methyl-[1,2,4]o...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O Show InChI InChI=1S/C26H32N6O6S/c1-3-20(32-13-12-28-24(26(32)37)27-11-7-10-22-29-17(2)31-38-22)25(36)30-19(14-23(34)35)21(33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20H,3,7,10-11,14-16H2,1-2H3,(H,27,28)(H,30,36)(H,34,35)/t19-,20?/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	0.0530	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-1 (Homo sapiens (Human))	BDBM50160983 ((S)-5-Benzylsulfanyl-3-(2-{3-[3-(3-methyl-[1,2,4]o...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O Show InChI InChI=1S/C26H32N6O6S/c1-3-20(32-13-12-28-24(26(32)37)27-11-7-10-22-29-17(2)31-38-22)25(36)30-19(14-23(34)35)21(33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20H,3,7,10-11,14-16H2,1-2H3,(H,27,28)(H,30,36)(H,34,35)/t19-,20?/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	1.70	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-7 (Homo sapiens (Human))	BDBM50160983 ((S)-5-Benzylsulfanyl-3-(2-{3-[3-(3-methyl-[1,2,4]o...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O Show InChI InChI=1S/C26H32N6O6S/c1-3-20(32-13-12-28-24(26(32)37)27-11-7-10-22-29-17(2)31-38-22)25(36)30-19(14-23(34)35)21(33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20H,3,7,10-11,14-16H2,1-2H3,(H,27,28)(H,30,36)(H,34,35)/t19-,20?/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	2.60	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))	BDBM50160983 ((S)-5-Benzylsulfanyl-3-(2-{3-[3-(3-methyl-[1,2,4]o...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O Show InChI InChI=1S/C26H32N6O6S/c1-3-20(32-13-12-28-24(26(32)37)27-11-7-10-22-29-17(2)31-38-22)25(36)30-19(14-23(34)35)21(33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19-20H,3,7,10-11,14-16H2,1-2H3,(H,27,28)(H,30,36)(H,34,35)/t19-,20?/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	>10	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