Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 441.5 BDBM50386531

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386531 (CHEMBL2047895) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C24H31N3O3S/c1-24(2,3)20-6-4-5-17(11-20)12-25-22-15-31(29,30)14-19(23(22)28)10-16-7-8-21-18(9-16)13-26-27-21/h4-9,11,13,19,22-23,25,28H,10,12,14-15H2,1-3H3,(H,26,27)/t19-,22+,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 ectodomain after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50386531 (CHEMBL2047895) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C24H31N3O3S/c1-24(2,3)20-6-4-5-17(11-20)12-25-22-15-31(29,30)14-19(23(22)28)10-16-7-8-21-18(9-16)13-26-27-21/h4-9,11,13,19,22-23,25,28H,10,12,14-15H2,1-3H3,(H,26,27)/t19-,22+,23+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of BACE-1 mediated amyloid beta 40 release in human wild type APP-transfected CHO cells by HTRF immunoassay				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50386531 (CHEMBL2047895) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc4[nH]ncc4c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C24H31N3O3S/c1-24(2,3)20-6-4-5-17(11-20)12-25-22-15-31(29,30)14-19(23(22)28)10-16-7-8-21-18(9-16)13-26-27-21/h4-9,11,13,19,22-23,25,28H,10,12,14-15H2,1-3H3,(H,26,27)/t19-,22+,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	n/a	n/a	3.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis				J Med Chem 55: 3364-86 (2012) Article DOI: 10.1021/jm300069y BindingDB Entry DOI: 10.7270/Q2P55PJW
					More data for this Ligand-Target Pair