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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50226453'   
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))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
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Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA


J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


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Article
PubMed
n/an/a 5.30E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.70E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay


J Med Chem 55: 8838-58 (2012)


Article DOI: 10.1021/jm3011405
BindingDB Entry DOI: 10.7270/Q2W66MXK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 9.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair