Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 404.5 BDBM50036584

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

Found 2 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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50036584 (CHEMBL3353637) Show SMILES [H][C@]1(C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)CCCN(C1)C(=O)CCCC |r| Show InChI InChI=1S/C23H40N4O2/c1-3-4-12-20(28)27-15-8-11-19(17-27)16-23(21(29)26(2)22(24)25-23)14-13-18-9-6-5-7-10-18/h18-19H,3-17H2,1-2H3,(H2,24,25)/t19-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of purified human BACE1 by FRET assay				Bioorg Med Chem Lett 24: 5455-9 (2015) Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50036584 (CHEMBL3353637) Show SMILES [H][C@]1(C[C@@]2(CCC3CCCCC3)NC(=N)N(C)C2=O)CCCN(C1)C(=O)CCCC |r| Show InChI InChI=1S/C23H40N4O2/c1-3-4-12-20(28)27-15-8-11-19(17-27)16-23(21(29)26(2)22(24)25-23)14-13-18-9-6-5-7-10-18/h18-19H,3-17H2,1-2H3,(H2,24,25)/t19-,23-/m1/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	4.40E+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 Inhibition of cathepsin-D (unknown origin)				Bioorg Med Chem Lett 24: 5455-9 (2015) Article DOI: 10.1016/j.bmcl.2014.10.006 BindingDB Entry DOI: 10.7270/Q2RJ4M38
					More data for this Ligand-Target Pair