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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50303751'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 860n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair