Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 357.9 BDBM50432518

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))	BDBM50432518 (CHEMBL2349488) Show SMILES CC1(C)Cc2ccc(cc2C2(CSC(N)=N2)C1)-c1cncc(Cl)c1 |c:15| Show InChI InChI=1S/C19H20ClN3S/c1-18(2)7-13-4-3-12(14-5-15(20)9-22-8-14)6-16(13)19(10-18)11-24-17(21)23-19/h3-6,8-9H,7,10-11H2,1-2H3,(H2,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 expressed in CHO cells using biotin-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly...				J Med Chem 56: 3379-403 (2013) Article DOI: 10.1021/jm4002154 BindingDB Entry DOI: 10.7270/Q2JD4Z52
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50432518 (CHEMBL2349488) Show SMILES CC1(C)Cc2ccc(cc2C2(CSC(N)=N2)C1)-c1cncc(Cl)c1 |c:15| Show InChI InChI=1S/C19H20ClN3S/c1-18(2)7-13-4-3-12(14-5-15(20)9-22-8-14)6-16(13)19(10-18)11-24-17(21)23-19/h3-6,8-9H,7,10-11H2,1-2H3,(H2,21,23)	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	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of human spleen cathepsin D using 5-FAM/QXL as peptide substrate after 1 hr by FRET assay				J Med Chem 56: 3379-403 (2013) Article DOI: 10.1021/jm4002154 BindingDB Entry DOI: 10.7270/Q2JD4Z52
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432518 (CHEMBL2349488) Show SMILES CC1(C)Cc2ccc(cc2C2(CSC(N)=N2)C1)-c1cncc(Cl)c1 |c:15| Show InChI InChI=1S/C19H20ClN3S/c1-18(2)7-13-4-3-12(14-5-15(20)9-22-8-14)6-16(13)19(10-18)11-24-17(21)23-19/h3-6,8-9H,7,10-11H2,1-2H3,(H2,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	896	n/a	n/a	n/a	n/a
Array BioPharma Curated by ChEMBL					Assay Description Inhibition of BACE1 in HEK293 cells expressing wild type APP assessed as level of amyloid beta (1 to 40) after 48 hrs by HTRF assay				J Med Chem 56: 3379-403 (2013) Article DOI: 10.1021/jm4002154 BindingDB Entry DOI: 10.7270/Q2JD4Z52
					More data for this Ligand-Target Pair