BDBM50199753 CHEMBL411758::N-((S,Z)-6-((benzylamino)methyl)-1-(2-((3S)-2-hydroxy-5-oxo-tetrahydrofuran-3-ylamino)-2-oxoethyl)-2-oxo-2,3,4,7-tetrahydro-1H-azepin-3-yl)-2-naphthamide

SMILES: OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O

InChI Key: InChIKey=IHEDPKWYVCBBNQ-WKEDTZOBSA-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 = 50199753   

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))	BDBM50199753 (CHEMBL411758 | N-((S,Z)-6-((benzylamino)methyl)-1-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O |w:1.0,c:24| Show InChI InChI=1S/C31H32N4O6/c36-27(33-26-15-28(37)41-31(26)40)19-35-18-21(17-32-16-20-6-2-1-3-7-20)10-13-25(30(35)39)34-29(38)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31-32,40H,13,15-19H2,(H,33,36)(H,34,38)/t25-,26-,31?/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 Inhibition of ICE				Bioorg Med Chem 15: 1311-22 (2007) Article DOI: 10.1016/j.bmc.2006.11.011 BindingDB Entry DOI: 10.7270/Q2GF0T5M
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50199753 (CHEMBL411758 | N-((S,Z)-6-((benzylamino)methyl)-1-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O |w:1.0,c:24| Show InChI InChI=1S/C31H32N4O6/c36-27(33-26-15-28(37)41-31(26)40)19-35-18-21(17-32-16-20-6-2-1-3-7-20)10-13-25(30(35)39)34-29(38)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31-32,40H,13,15-19H2,(H,33,36)(H,34,38)/t25-,26-,31?/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	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of caspase 8				Bioorg Med Chem 15: 1311-22 (2007) Article DOI: 10.1016/j.bmc.2006.11.011 BindingDB Entry DOI: 10.7270/Q2GF0T5M
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50199753 (CHEMBL411758 | N-((S,Z)-6-((benzylamino)methyl)-1-...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O |w:1.0,c:24| Show InChI InChI=1S/C31H32N4O6/c36-27(33-26-15-28(37)41-31(26)40)19-35-18-21(17-32-16-20-6-2-1-3-7-20)10-13-25(30(35)39)34-29(38)24-12-11-22-8-4-5-9-23(22)14-24/h1-12,14,25-26,31-32,40H,13,15-19H2,(H,33,36)(H,34,38)/t25-,26-,31?/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 Inhibition of caspase 3				Bioorg Med Chem 15: 1311-22 (2007) Article DOI: 10.1016/j.bmc.2006.11.011 BindingDB Entry DOI: 10.7270/Q2GF0T5M
					More data for this Ligand-Target Pair