BDBM10557 (3S)-4-oxo-3-(phenylformamido)butanoic acid::aspartyl aldehyde 4

SMILES: OC(=O)C[C@H](NC(=O)c1ccccc1)C=O

InChI Key: InChIKey=HTONNOMDOMHGBL-VIFPVBQESA-N

Data: 1 IC50

PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 10557   

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))	BDBM10557 ((3S)-4-oxo-3-(phenylformamido)butanoic acid | aspa...) Show SMILES OC(=O)C[C@H](NC(=O)c1ccccc1)C=O |r| Show InChI InChI=1S/C11H11NO4/c13-7-9(6-10(14)15)12-11(16)8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,12,16)(H,14,15)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	7.0	37
Merck Frosst Canada & Co.					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors, and the accumulation of AMC was assessed with a Cytof...				Bioorg Med Chem Lett 13: 2137-40 (2003) Article DOI: 10.1016/s0960-894x(03)00390-1 BindingDB Entry DOI: 10.7270/Q25D8Q2X
					More data for this Ligand-Target Pair