BDBM50175338 (4S,7S,11aS)-7-(benzo[b]thiophene-2-carboxamido)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-decahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamide::CHEMBL381624

SMILES: OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2CCCC[C@H](NC(=O)c3cc4ccccc4s3)C(=O)N12

InChI Key: InChIKey=WNMPCOLHJBPQIT-LPJOVXIOSA-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 = 50175338   

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))	BDBM50175338 ((4S,7S,11aS)-7-(benzo[b]thiophene-2-carboxamido)-N...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2CCCC[C@H](NC(=O)c3cc4ccccc4s3)C(=O)N12 Show InChI InChI=1S/C24H27N3O7S/c28-20-10-16(24(32)34-20)26-21(29)17-12-33-11-14-6-2-3-7-15(23(31)27(14)17)25-22(30)19-9-13-5-1-4-8-18(13)35-19/h1,4-5,8-9,14-17,24,32H,2-3,6-7,10-12H2,(H,25,30)(H,26,29)/t14-,15-,16-,17-,24?/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-8 (Homo sapiens (Human))	BDBM50175338 ((4S,7S,11aS)-7-(benzo[b]thiophene-2-carboxamido)-N...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2CCCC[C@H](NC(=O)c3cc4ccccc4s3)C(=O)N12 Show InChI InChI=1S/C24H27N3O7S/c28-20-10-16(24(32)34-20)26-21(29)17-12-33-11-14-6-2-3-7-15(23(31)27(14)17)25-22(30)19-9-13-5-1-4-8-18(13)35-19/h1,4-5,8-9,14-17,24,32H,2-3,6-7,10-12H2,(H,25,30)(H,26,29)/t14-,15-,16-,17-,24?/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	429	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
Caspase-3 (Homo sapiens (Human))	BDBM50175338 ((4S,7S,11aS)-7-(benzo[b]thiophene-2-carboxamido)-N...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2CCCC[C@H](NC(=O)c3cc4ccccc4s3)C(=O)N12 Show InChI InChI=1S/C24H27N3O7S/c28-20-10-16(24(32)34-20)26-21(29)17-12-33-11-14-6-2-3-7-15(23(31)27(14)17)25-22(30)19-9-13-5-1-4-8-18(13)35-19/h1,4-5,8-9,14-17,24,32H,2-3,6-7,10-12H2,(H,25,30)(H,26,29)/t14-,15-,16-,17-,24?/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