Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 356.4 BDBM50386089

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Caspase-3 (Homo sapiens (Human))	BDBM50386089 (CHEMBL2041031) Show SMILES CCOC(=O)C1=C(NC2CCCCC2)C(=O)N(C1)c1ccc(C)c(C)c1 |c:5| Show InChI InChI=1S/C21H28N2O3/c1-4-26-21(25)18-13-23(17-11-10-14(2)15(3)12-17)20(24)19(18)22-16-8-6-5-7-9-16/h10-12,16,22H,4-9,13H2,1-3H3	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	9.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
Southern Medical University Curated by ChEMBL					Assay Description Inhibition of human recombinant caspase-3 catalytic domain using Ac-DEVD-pNA as substrate preincubated for 30 mins before substrate addition measured...				Eur J Med Chem 54: 232-8 (2012) Article DOI: 10.1016/j.ejmech.2012.05.001 BindingDB Entry DOI: 10.7270/Q2DV1KXG
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