BDBM50175332 (4S,7S,11aS)-2-acetyl-7-benzamido-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide::CHEMBL373028

SMILES: CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O

InChI Key: InChIKey=YBUQKGADXMDZCC-XSNPQYBQSA-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 = 50175332   

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))	BDBM50175332 ((4S,7S,11aS)-2-acetyl-7-benzamido-N-((3S)-2-hydrox...) Show SMILES CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N4O7/c1-14(29)27-12-16-9-5-6-10-17(25-21(31)15-7-3-2-4-8-15)23(33)28(16)19(13-27)22(32)26-18-11-20(30)35-24(18)34/h2-4,7-8,16-19,24,34H,5-6,9-13H2,1H3,(H,25,31)(H,26,32)/t16-,17-,18-,19-,24?/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	481	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))	BDBM50175332 ((4S,7S,11aS)-2-acetyl-7-benzamido-N-((3S)-2-hydrox...) Show SMILES CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N4O7/c1-14(29)27-12-16-9-5-6-10-17(25-21(31)15-7-3-2-4-8-15)23(33)28(16)19(13-27)22(32)26-18-11-20(30)35-24(18)34/h2-4,7-8,16-19,24,34H,5-6,9-13H2,1H3,(H,25,31)(H,26,32)/t16-,17-,18-,19-,24?/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	6	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))	BDBM50175332 ((4S,7S,11aS)-2-acetyl-7-benzamido-N-((3S)-2-hydrox...) Show SMILES CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H](C1)C(=O)N[C@H]1CC(=O)OC1O Show InChI InChI=1S/C24H30N4O7/c1-14(29)27-12-16-9-5-6-10-17(25-21(31)15-7-3-2-4-8-15)23(33)28(16)19(13-27)22(32)26-18-11-20(30)35-24(18)34/h2-4,7-8,16-19,24,34H,5-6,9-13H2,1H3,(H,25,31)(H,26,32)/t16-,17-,18-,19-,24?/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	>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