BDBM50175347 (4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-7-(isoquinoline-1-carboxamido)-2-(methylsulfonyl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide::CHEMBL198516

SMILES: CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=ITXGNTGSRFVVNR-QAQHGHTOSA-N

Data: 3 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 3 hits for monomerid = 50175347   

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-1 (Homo sapiens (Human))	BDBM50175347 ((4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofur...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C26H31N5O8S/c1-40(37,38)30-13-16-7-3-5-9-18(28-24(34)22-17-8-4-2-6-15(17)10-11-27-22)25(35)31(16)20(14-30)23(33)29-19-12-21(32)39-26(19)36/h2,4,6,8,10-11,16,18-20,26,36H,3,5,7,9,12-14H2,1H3,(H,28,34)(H,29,33)/t16-,18-,19-,20-,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory activity against Caspase 1				Bioorg Med Chem Lett 15: 5434-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.109 BindingDB Entry DOI: 10.7270/Q21G0KTJ
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50175347 ((4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofur...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C26H31N5O8S/c1-40(37,38)30-13-16-7-3-5-9-18(28-24(34)22-17-8-4-2-6-15(17)10-11-27-22)25(35)31(16)20(14-30)23(33)29-19-12-21(32)39-26(19)36/h2,4,6,8,10-11,16,18-20,26,36H,3,5,7,9,12-14H2,1H3,(H,28,34)(H,29,33)/t16-,18-,19-,20-,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory activity against Caspase 3				Bioorg Med Chem Lett 15: 5434-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.109 BindingDB Entry DOI: 10.7270/Q21G0KTJ
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50175347 ((4S,7S,11aS)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofur...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C26H31N5O8S/c1-40(37,38)30-13-16-7-3-5-9-18(28-24(34)22-17-8-4-2-6-15(17)10-11-27-22)25(35)31(16)20(14-30)23(33)29-19-12-21(32)39-26(19)36/h2,4,6,8,10-11,16,18-20,26,36H,3,5,7,9,12-14H2,1H3,(H,28,34)(H,29,33)/t16-,18-,19-,20-,26?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	917	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibitory activity against Caspase 8				Bioorg Med Chem Lett 15: 5434-8 (2005) Article DOI: 10.1016/j.bmcl.2005.08.109 BindingDB Entry DOI: 10.7270/Q21G0KTJ
					More data for this Ligand-Target Pair