Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Cathepsin D' and Ligand = 'BDBM50139112'   

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))	BDBM50139112 ((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...) Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	1.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for inhibition of cathepsin D				Bioorg Med Chem Lett 14: 601-4 (2004) BindingDB Entry DOI: 10.7270/Q21835X0
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