Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 521.0 BDBM50433627

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
Cathepsin D (Homo sapiens (Human))	BDBM50433627 (CHEMBL2380822) Show SMILES CCCc1scc(-c2cn[nH]c2)c1CC(NC1=NC(C)(C)Cc2cc(Cl)ccc12)c1nccc(=O)[nH]1 |t:18| Show InChI InChI=1S/C27H29ClN6OS/c1-4-5-23-20(21(15-36-23)17-13-30-31-14-17)11-22(26-29-9-8-24(35)33-26)32-25-19-7-6-18(28)10-16(19)12-27(2,3)34-25/h6-10,13-15,22H,4-5,11-12H2,1-3H3,(H,30,31)(H,32,34)(H,29,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin-D (unknown origin) after 110 mins by fluorescence polarization assay				Bioorg Med Chem Lett 23: 3075-80 (2013) Article DOI: 10.1016/j.bmcl.2013.03.009 BindingDB Entry DOI: 10.7270/Q2VD70VC
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