Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 556.5 BDBM50377842

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

Found 3 hits 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))	BDBM50377842 (CHEMBL259083) Show SMILES O[C@H](CNCc1cccc(OC(F)(F)F)c1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1 Show InChI InChI=1S/C29H31F3N4O4/c30-29(31,32)40-23-13-7-12-22(14-23)16-33-17-26(37)24(15-20-8-3-1-4-9-20)34-27(38)25-19-36(28(39)35-25)18-21-10-5-2-6-11-21/h1-14,24-26,33,37H,15-19H2,(H,34,38)(H,35,39)/t24-,25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Curated by ChEMBL					Assay Description Inhibition of cathepsin D				Bioorg Med Chem Lett 18: 2900-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.081 BindingDB Entry DOI: 10.7270/Q2RV0PKZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50377842 (CHEMBL259083) Show SMILES O[C@H](CNCc1cccc(OC(F)(F)F)c1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1 Show InChI InChI=1S/C29H31F3N4O4/c30-29(31,32)40-23-13-7-12-22(14-23)16-33-17-26(37)24(15-20-8-3-1-4-9-20)34-27(38)25-19-36(28(39)35-25)18-21-10-5-2-6-11-21/h1-14,24-26,33,37H,15-19H2,(H,34,38)(H,35,39)/t24-,25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.88E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Curated by ChEMBL					Assay Description Inhibition of human BACE1				Bioorg Med Chem Lett 18: 2900-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.081 BindingDB Entry DOI: 10.7270/Q2RV0PKZ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50377842 (CHEMBL259083) Show SMILES O[C@H](CNCc1cccc(OC(F)(F)F)c1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(Cc2ccccc2)C(=O)N1 Show InChI InChI=1S/C29H31F3N4O4/c30-29(31,32)40-23-13-7-12-22(14-23)16-33-17-26(37)24(15-20-8-3-1-4-9-20)34-27(38)25-19-36(28(39)35-25)18-21-10-5-2-6-11-21/h1-14,24-26,33,37H,15-19H2,(H,34,38)(H,35,39)/t24-,25-,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
LG Life Sciences Curated by ChEMBL					Assay Description Inhibition of human BACE1 by SEAP reporter gene assay				Bioorg Med Chem Lett 18: 2900-4 (2008) Article DOI: 10.1016/j.bmcl.2008.03.081 BindingDB Entry DOI: 10.7270/Q2RV0PKZ
					More data for this Ligand-Target Pair