Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.5 BDBM50386098

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))	BDBM50386098 (CHEMBL2041042) Show SMILES CCOC(=O)C1=C(Nc2ccccc2)C(=O)N(C1c1ccccc1)C1CCCCC1 |c:5| Show InChI InChI=1S/C25H28N2O3/c1-2-30-25(29)21-22(26-19-14-8-4-9-15-19)24(28)27(20-16-10-5-11-17-20)23(21)18-12-6-3-7-13-18/h3-4,6-9,12-15,20,23,26H,2,5,10-11,16-17H2,1H3	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	2.77E+4	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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