BDBM50160975 (S)-5-Benzylsulfanyl-3-(2-{3-[(isoxazol-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-4-oxo-pentanoic acid::CHEMBL362191

SMILES: CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O

InChI Key: InChIKey=QLHDEYZCVHOGEF-OYKVQYDMSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50160975   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-8 (Homo sapiens (Human))	BDBM50160975 ((S)-5-Benzylsulfanyl-3-(2-{3-[(isoxazol-3-ylmethyl...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O Show InChI InChI=1S/C24H27N5O6S/c1-2-19(29-10-9-25-22(24(29)34)26-13-17-8-11-35-28-17)23(33)27-18(12-21(31)32)20(30)15-36-14-16-6-4-3-5-7-16/h3-11,18-19H,2,12-15H2,1H3,(H,25,26)(H,27,33)(H,31,32)/t18-,19?/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	2.90	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
Caspase-3 (Homo sapiens (Human))	BDBM50160975 ((S)-5-Benzylsulfanyl-3-(2-{3-[(isoxazol-3-ylmethyl...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O Show InChI InChI=1S/C24H27N5O6S/c1-2-19(29-10-9-25-22(24(29)34)26-13-17-8-11-35-28-17)23(33)27-18(12-21(31)32)20(30)15-36-14-16-6-4-3-5-7-16/h3-11,18-19H,2,12-15H2,1H3,(H,25,26)(H,27,33)(H,31,32)/t18-,19?/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	0.0460	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))	BDBM50160975 ((S)-5-Benzylsulfanyl-3-(2-{3-[(isoxazol-3-ylmethyl...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O Show InChI InChI=1S/C24H27N5O6S/c1-2-19(29-10-9-25-22(24(29)34)26-13-17-8-11-35-28-17)23(33)27-18(12-21(31)32)20(30)15-36-14-16-6-4-3-5-7-16/h3-11,18-19H,2,12-15H2,1H3,(H,25,26)(H,27,33)(H,31,32)/t18-,19?/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	5.20	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-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-1 (Homo sapiens (Human))	BDBM50160975 ((S)-5-Benzylsulfanyl-3-(2-{3-[(isoxazol-3-ylmethyl...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O Show InChI InChI=1S/C24H27N5O6S/c1-2-19(29-10-9-25-22(24(29)34)26-13-17-8-11-35-28-17)23(33)27-18(12-21(31)32)20(30)15-36-14-16-6-4-3-5-7-16/h3-11,18-19H,2,12-15H2,1H3,(H,25,26)(H,27,33)(H,31,32)/t18-,19?/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	0.400	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