Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 551.6 BDBM50377848

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))	BDBM50377848 (CHEMBL265953) Show SMILES CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1 Show InChI InChI=1S/C30H35F2N5O3/c1-36(2)24-10-6-9-21(13-24)16-33-17-28(38)26(14-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-23(31)15-25(22)32/h3-13,15,26-28,33,38H,14,16-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/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	450	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))	BDBM50377848 (CHEMBL265953) Show SMILES CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1 Show InChI InChI=1S/C30H35F2N5O3/c1-36(2)24-10-6-9-21(13-24)16-33-17-28(38)26(14-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-23(31)15-25(22)32/h3-13,15,26-28,33,38H,14,16-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	867	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))	BDBM50377848 (CHEMBL265953) Show SMILES CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccc(F)cc3F)C(=O)N2)c1 Show InChI InChI=1S/C30H35F2N5O3/c1-36(2)24-10-6-9-21(13-24)16-33-17-28(38)26(14-20-7-4-3-5-8-20)34-29(39)27-19-37(30(40)35-27)18-22-11-12-23(31)15-25(22)32/h3-13,15,26-28,33,38H,14,16-19H2,1-2H3,(H,34,39)(H,35,40)/t26-,27-,28+/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	9.95E+3	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