BDBM50398308 CHEMBL2177331

SMILES: COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F

InChI Key: InChIKey=WIRKEQRUHLXVOQ-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50398308   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398308 (CHEMBL2177331) Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...				J Med Chem 55: 9156-69 (2012) Article DOI: 10.1021/jm300598e BindingDB Entry DOI: 10.7270/Q2S46T3P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin D (Homo sapiens (Human))	BDBM50398308 (CHEMBL2177331) Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of cathepsin D				J Med Chem 55: 9156-69 (2012) Article DOI: 10.1021/jm300598e BindingDB Entry DOI: 10.7270/Q2S46T3P
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50398308 (CHEMBL2177331) Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc Curated by ChEMBL					Assay Description Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubatio...				J Med Chem 55: 9156-69 (2012) Article DOI: 10.1021/jm300598e BindingDB Entry DOI: 10.7270/Q2S46T3P
					More data for this Ligand-Target Pair				3D Structure (crystal)