BDBM50175325 (4S,7S,11aS)-7-benzamido-2-benzoyl-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-decahydro-1H-pyrazino[1,2-a]azocine-4-carboxamide::CHEMBL197127

SMILES: OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CN(C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N12)C(=O)c1ccccc1

InChI Key: InChIKey=XMHRXPMKDALTSG-RDCPFAOESA-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 = 50175325   

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))	BDBM50175325 ((4S,7S,11aS)-7-benzamido-2-benzoyl-N-((3S)-2-hydro...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CN(C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N12)C(=O)c1ccccc1 Show InChI InChI=1S/C29H32N4O7/c34-24-15-22(29(39)40-24)31-26(36)23-17-32(27(37)19-11-5-2-6-12-19)16-20-13-7-8-14-21(28(38)33(20)23)30-25(35)18-9-3-1-4-10-18/h1-6,9-12,20-23,29,39H,7-8,13-17H2,(H,30,35)(H,31,36)/t20-,21-,22-,23-,29?/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	38	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))	BDBM50175325 ((4S,7S,11aS)-7-benzamido-2-benzoyl-N-((3S)-2-hydro...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CN(C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N12)C(=O)c1ccccc1 Show InChI InChI=1S/C29H32N4O7/c34-24-15-22(29(39)40-24)31-26(36)23-17-32(27(37)19-11-5-2-6-12-19)16-20-13-7-8-14-21(28(38)33(20)23)30-25(35)18-9-3-1-4-10-18/h1-6,9-12,20-23,29,39H,7-8,13-17H2,(H,30,35)(H,31,36)/t20-,21-,22-,23-,29?/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	7	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))	BDBM50175325 ((4S,7S,11aS)-7-benzamido-2-benzoyl-N-((3S)-2-hydro...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CN(C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N12)C(=O)c1ccccc1 Show InChI InChI=1S/C29H32N4O7/c34-24-15-22(29(39)40-24)31-26(36)23-17-32(27(37)19-11-5-2-6-12-19)16-20-13-7-8-14-21(28(38)33(20)23)30-25(35)18-9-3-1-4-10-18/h1-6,9-12,20-23,29,39H,7-8,13-17H2,(H,30,35)(H,31,36)/t20-,21-,22-,23-,29?/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	8.07E+3	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