BDBM50432508 CHEMBL2349610

SMILES: CN1C(N)=NC2(CC(C)(C)Oc3ccc(Br)cc23)C1=O

InChI Key: InChIKey=GCJNGEZDKLVQNN-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50432508   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cathepsin D (Homo sapiens (human))	BDBM50432508 (CHEMBL2349610) Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(Br)cc23)C1=O Show InChI InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9.77E+4	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))	BDBM50432508 (CHEMBL2349610) Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(Br)cc23)C1=O Show InChI InChI=1S/C14H16BrN3O2/c1-13(2)7-14(11(19)18(3)12(16)17-14)9-6-8(15)4-5-10(9)20-13/h4-6H,7H2,1-3H3,(H2,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.68E+4	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				3D Structure (crystal)