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BDBM113249 US8633212, 27::US9212153, 27

SMILES: COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1

InChI Key: InChIKey=SAFZOGOCRZPGNW-UHFFFAOYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 113249   
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))
BDBM113249
PNG
(US8633212, 27 | US9212153, 27)
Show SMILES COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 38.3n/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))
BDBM113249
PNG
(US8633212, 27 | US9212153, 27)
Show SMILES COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1
Show InChI InChI=1S/C28H28ClN3O2/c1-32-26(30)31-28(34-32)25-15-20(22-13-23(29)16-24(14-22)33-2)7-8-21(25)17-27(28)11-9-18-5-3-4-6-19(18)10-12-27/h3-8,13-16H,9-12,17H2,1-2H3,(H2,30,31)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 38.3n/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