BDBM50175344 (4S,7S,11aS)-7-benzamido-N-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-yl)-6-oxo-1,3,4,6,7,8,11,11a-octahydro-[1,4]oxazino[4,3-a]azocine-4-carboxamide::CHEMBL200819

SMILES: OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2C\C=C/C[C@H](NC(=O)c3ccccc3)C(=O)N12

InChI Key: InChIKey=CKUPALQLHFKSPX-CMMZZUHUSA-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 = 50175344   

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))	BDBM50175344 ((4S,7S,11aS)-7-benzamido-N-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2C\C=C/C[C@H](NC(=O)c3ccccc3)C(=O)N12 |c:17| Show InChI InChI=1S/C22H25N3O7/c26-18-10-16(22(30)32-18)24-20(28)17-12-31-11-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-/t14-,15-,16-,17-,22?/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-1 (Homo sapiens (Human))	BDBM50175344 ((4S,7S,11aS)-7-benzamido-N-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2C\C=C/C[C@H](NC(=O)c3ccccc3)C(=O)N12 |c:17| Show InChI InChI=1S/C22H25N3O7/c26-18-10-16(22(30)32-18)24-20(28)17-12-31-11-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-/t14-,15-,16-,17-,22?/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	130	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))	BDBM50175344 ((4S,7S,11aS)-7-benzamido-N-((3S)-2-hydroxy-5-oxo-t...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)[C@@H]1COC[C@@H]2C\C=C/C[C@H](NC(=O)c3ccccc3)C(=O)N12 |c:17| Show InChI InChI=1S/C22H25N3O7/c26-18-10-16(22(30)32-18)24-20(28)17-12-31-11-14-8-4-5-9-15(21(29)25(14)17)23-19(27)13-6-2-1-3-7-13/h1-7,14-17,22,30H,8-12H2,(H,23,27)(H,24,28)/b5-4-/t14-,15-,16-,17-,22?/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	7.90E+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 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