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BDBM113258 US8633212, 36::US9212153, 36

SMILES: CN1OC2(N=C1N)c1cc(ccc1CC21CCOc2ccccc2C1)-c1cccc(c1)C#N

InChI Key: InChIKey=NNHCQEPHZJRECK-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 113258   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1 (1-458 aa)


(Homo sapiens (human))
BDBM113258
PNG
(US8633212, 36 | US9212153, 36)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCOc2ccccc2C1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H24N4O2/c1-31-25(29)30-27(33-31)23-14-20(19-7-4-5-18(13-19)17-28)9-10-21(23)15-26(27)11-12-32-24-8-3-2-6-22(24)16-26/h2-10,13-14H,11-12,15-16H2,1H3,(H2,29,30)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 122n/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 using commercially available substrate HiLyte Fluor 488...


US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair
Beta-secretase 1 (BACE)


(Homo sapiens (Human))
BDBM113258
PNG
(US8633212, 36 | US9212153, 36)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCOc2ccccc2C1)-c1cccc(c1)C#N
Show InChI InChI=1S/C27H24N4O2/c1-31-25(29)30-27(33-31)23-14-20(19-7-4-5-18(13-19)17-28)9-10-21(23)15-26(27)11-12-32-24-8-3-2-6-22(24)16-26/h2-10,13-14H,11-12,15-16H2,1H3,(H2,29,30)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 122n/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