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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50303727'   
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))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
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antibodypedia
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Article
PubMed
n/an/a 10n/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))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
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PubMed
n/an/a 40n/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))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
PDB
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UniProtKB/SwissProt

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PC sid
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PubMed
n/an/a 560n/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))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
PDB
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UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/an/a 20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by cell-based assay


Bioorg Med Chem Lett 20: 6597-605 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.029
BindingDB Entry DOI: 10.7270/Q2C829JF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/an/an/a 60n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303727
PNG
((4R)-2-amino-4-(4-fluoro-3-(2-fluoropyridin-3-yl)p...)
Show SMILES COc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccc(F)c(c1)-c1cccnc1F |r,t:11|
Show InChI InChI=1S/C23H20F2N4O2/c1-13-11-14(7-9-19(13)31-3)23(21(30)29(2)22(26)28-23)15-6-8-18(24)17(12-15)16-5-4-10-27-20(16)25/h4-12H,1-3H3,(H2,26,28)/t23-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/an/an/a 1.20E+3n/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