BDBM50175346 (4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-2-(methylsulfonyl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide::CHEMBL197811

SMILES: CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=ASXOTWMUUUHDST-KVVKXRARSA-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 = 50175346   

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))	BDBM50175346 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C27H32N4O8S/c1-40(37,38)30-14-19-8-4-5-9-20(28-24(33)18-11-10-16-6-2-3-7-17(16)12-18)26(35)31(19)22(15-30)25(34)29-21-13-23(32)39-27(21)36/h2-3,6-7,10-12,19-22,27,36H,4-5,8-9,13-15H2,1H3,(H,28,33)(H,29,34)/t19-,20-,21-,22-,27?/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))	BDBM50175346 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C27H32N4O8S/c1-40(37,38)30-14-19-8-4-5-9-20(28-24(33)18-11-10-16-6-2-3-7-17(16)12-18)26(35)31(19)22(15-30)25(34)29-21-13-23(32)39-27(21)36/h2-3,6-7,10-12,19-22,27,36H,4-5,8-9,13-15H2,1H3,(H,28,33)(H,29,34)/t19-,20-,21-,22-,27?/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	283	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))	BDBM50175346 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C27H32N4O8S/c1-40(37,38)30-14-19-8-4-5-9-20(28-24(33)18-11-10-16-6-2-3-7-17(16)12-18)26(35)31(19)22(15-30)25(34)29-21-13-23(32)39-27(21)36/h2-3,6-7,10-12,19-22,27,36H,4-5,8-9,13-15H2,1H3,(H,28,33)(H,29,34)/t19-,20-,21-,22-,27?/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