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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50432506'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432506
PNG
(CHEMBL2349612)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)
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MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 24n/an/an/an/an/an/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
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432506
PNG
(CHEMBL2349612)
Show SMILES CN1C(N)=NC2(CC(C)(C)Oc3ccc(cc23)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C20H20ClN3O2/c1-19(2)11-20(17(25)24(3)18(22)23-20)15-10-13(7-8-16(15)26-19)12-5-4-6-14(21)9-12/h4-10H,11H2,1-3H3,(H2,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/an/a 107n/an/an/an/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
3D
3D Structure (crystal)