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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1 (BACE)' and Ligand = 'BDBM113269'   
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 (BACE)


(Homo sapiens (Human))
BDBM113269
PNG
(US8633212, 47 | US8633212, 53 | US9212153, 53)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CC(C=C1)c1ccccc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H24N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-5-6-19(14-21)18-29)10-11-24(25)17-27(28)13-12-23(16-27)20-7-3-2-4-8-20/h2-15,23H,16-17H2,1H3,(H2,30,31)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 295n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113269
PNG
(US8633212, 47 | US8633212, 53 | US9212153, 53)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CC(C=C1)c1ccccc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C28H24N4O/c1-32-26(30)31-28(33-32)25-15-22(21-9-5-6-19(14-21)18-29)10-11-24(25)17-27(28)13-12-23(16-27)20-7-3-2-4-8-20/h2-15,23H,16-17H2,1H3,(H2,30,31)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 514n/an/an/an/a4.525



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
Inhibitory activity of compounds was assessed by a fluorescence quench assay of BACE activity. The assay was performed at room temperature in 96-well...


US Patent US8633212 (2014)


BindingDB Entry DOI: 10.7270/Q2V123D3
More data for this
Ligand-Target Pair