BDBM50175335 (4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide::CHEMBL196911

SMILES: OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CNC[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N12

InChI Key: InChIKey=YPSFOQSJNMXHOO-OTUOPVNPSA-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 = 50175335   

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-3 (Homo sapiens (Human))	BDBM50175335 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CNC[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N12 Show InChI InChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,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))	BDBM50175335 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CNC[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N12 Show InChI InChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,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	506	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-1 (Homo sapiens (Human))	BDBM50175335 ((4S,7S,11aS)-7-(2-naphthamido)-N-((3S)-2-hydroxy-5...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CNC[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N12 Show InChI InChI=1S/C26H30N4O6/c31-22-12-20(26(35)36-22)29-24(33)21-14-27-13-18-7-3-4-8-19(25(34)30(18)21)28-23(32)17-10-9-15-5-1-2-6-16(15)11-17/h1-2,5-6,9-11,18-21,26-27,35H,3-4,7-8,12-14H2,(H,28,32)(H,29,33)/t18-,19-,20-,21-,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