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BDBM195371 US10336717, Compound 454::US9212153, 454,Ex. 389

SMILES: CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)C1CC1

InChI Key: InChIKey=YTKAFLIKICTFHA-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 = 195371   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM195371
PNG
(US10336717, Compound 454 | US9212153, 454,Ex. 389)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)C1CC1
Show InChI InChI=1S/C24H27N3O/c1-27-22(25)26-24(28-27)21-14-19(18-6-7-18)8-9-20(21)15-23(24)12-10-16-4-2-3-5-17(16)11-13-23/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H2,25,26)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 128n/an/an/an/an/an/a



Vitae Pharmaceuticals, LLC

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...


US Patent US10336717 (2019)


BindingDB Entry DOI: 10.7270/Q2WH2NCD
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-458)


(Homo sapiens (Human))
BDBM195371
PNG
(US10336717, Compound 454 | US9212153, 454,Ex. 389)
Show SMILES CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)C1CC1
Show InChI InChI=1S/C24H27N3O/c1-27-22(25)26-24(28-27)21-14-19(18-6-7-18)8-9-20(21)15-23(24)12-10-16-4-2-3-5-17(16)11-13-23/h2-5,8-9,14,18H,6-7,10-13,15H2,1H3,(H2,25,26)
PDB
MMDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 128n/an/an/an/a4.525



Vitae Pharmaceuticals Inc

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