Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 434.5 BDBM50386525

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))	BDBM50386525 (CHEMBL2047888) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/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	350	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))	BDBM50386525 (CHEMBL2047888) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/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	630	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))	BDBM50386525 (CHEMBL2047888) Show SMILES CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1 |r| Show InChI InChI=1S/C23H31FN2O3S/c1-23(2,3)18-6-4-5-16(10-18)12-26-21-14-30(28,29)13-17(22(21)27)9-15-7-8-20(25)19(24)11-15/h4-8,10-11,17,21-22,26-27H,9,12-14,25H2,1-3H3/t17-,21+,22+/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	2.52E+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