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PubMed code 17315856

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
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))
BDBM15781
PNG
(3-N-benzylpyridine-2,3-diamine | 3-Substituted 2-A...)
Show SMILES Nc1ncccc1NCc1ccccc1
Show InChI InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
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PubMed
n/an/a 3.10E+5n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


J Med Chem 50: 1116-23 (2007)


Article DOI: 10.1021/jm0611962
BindingDB Entry DOI: 10.7270/Q2Q23XHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM15789
PNG
((2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)pro...)
Show SMILES Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
Show InChI InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
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PubMed
n/an/a>1.00E+6n/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


J Med Chem 50: 1116-23 (2007)


Article DOI: 10.1021/jm0611962
BindingDB Entry DOI: 10.7270/Q2Q23XHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM15788
PNG
(4-[(4-fluorophenyl)methyl]piperidine | CHEMBL12043...)
Show SMILES Fc1ccc(CC2CCNCC2)cc1
Show InChI InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
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Article
PubMed
n/an/an/an/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


J Med Chem 50: 1116-23 (2007)


Article DOI: 10.1021/jm0611962
BindingDB Entry DOI: 10.7270/Q2Q23XHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM14320
PNG
(1-amino-isoquinoline | CHEMBL62083 | Fragment 17 |...)
Show SMILES Nc1nccc2ccccc12
Show InChI InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
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MMDB
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Article
PubMed
n/an/an/an/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


J Med Chem 50: 1116-23 (2007)


Article DOI: 10.1021/jm0611962
BindingDB Entry DOI: 10.7270/Q2Q23XHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM14322
PNG
(2-Aminoquinoline 1 | 2-aminoquinoline | CHEMBL6123...)
Show SMILES Nc1ccc2ccccc2n1
Show InChI InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/an/an/an/an/an/a5.022



Astex



Assay Description
Activity of BACE-1 was measured by monitoring the cleavage of its peptide substrate on a Fluoroskan Ascent plate reader with excitation and emission ...


J Med Chem 50: 1116-23 (2007)


Article DOI: 10.1021/jm0611962
BindingDB Entry DOI: 10.7270/Q2Q23XHV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%