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BDBM136873 US10231967, Example 110::US8865911, 110::US9918985, Example 110

SMILES: COc1cc(cc(C#N)c1F)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1

InChI Key: InChIKey=GBNJNJPEBSZUOQ-GKDSVWLLNA-N

Data: 4 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 4 hits for monomerid = 136873   
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


(Homo sapiens (Human))
BDBM136873
PNG
(US10231967, Example 110 | US8865911, 110 | US99189...)
Show SMILES COc1cc(cc(C#N)c1F)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1/C26H25F3N4O2/c1-14-23(31)33-26(32-14)20-10-15(17-9-18(13-30)22(27)21(11-17)34-2)3-4-16(20)12-25(26)7-5-19(6-8-25)35-24(28)29/h3-4,9-11,19,24H,5-8,12H2,1-2H3,(H2,31,33)/t19-,25-,26?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 24n/an/an/an/a9.2n/a



Astrazeneca AB

US Patent


Assay Description
The beta-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human beta-Secretase (AA 1-AA 460) was clo...


US Patent US8865911 (2014)


BindingDB Entry DOI: 10.7270/Q2T72G4T
More data for this
Ligand-Target Pair
Beta-secretase 1 (aa 1-460)


(Homo sapiens (Human))
BDBM136873
PNG
(US10231967, Example 110 | US8865911, 110 | US99189...)
Show SMILES COc1cc(cc(C#N)c1F)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1/C26H25F3N4O2/c1-14-23(31)33-26(32-14)20-10-15(17-9-18(13-30)22(27)21(11-17)34-2)3-4-16(20)12-25(26)7-5-19(6-8-25)35-24(28)29/h3-4,9-11,19,24H,5-8,12H2,1-2H3,(H2,31,33)/t19-,25-,26?
PDB

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 24n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ...


US Patent US9918985 (2018)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM136873
PNG
(US10231967, Example 110 | US8865911, 110 | US99189...)
Show SMILES COc1cc(cc(C#N)c1F)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1/C26H25F3N4O2/c1-14-23(31)33-26(32-14)20-10-15(17-9-18(13-30)22(27)21(11-17)34-2)3-4-16(20)12-25(26)7-5-19(6-8-25)35-24(28)29/h3-4,9-11,19,24H,5-8,12H2,1-2H3,(H2,31,33)/t19-,25-,26?
PDB
MMDB

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GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 4n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
SH-SY5Y cells were cultured in DMEM/F-12 with Glutamax, 10% FCS and 1% non-essential amino acids and cryopreserved and stored at −140 C. at a ...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair
Beta-Secretase (AA 1-460)


(Homo sapiens (Human))
BDBM136873
PNG
(US10231967, Example 110 | US8865911, 110 | US99189...)
Show SMILES COc1cc(cc(C#N)c1F)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(F)F)C3(N=C(C)C(N)=N3)c2c1
Show InChI InChI=1/C26H25F3N4O2/c1-14-23(31)33-26(32-14)20-10-15(17-9-18(13-30)22(27)21(11-17)34-2)3-4-16(20)12-25(26)7-5-19(6-8-25)35-24(28)29/h3-4,9-11,19,24H,5-8,12H2,1-2H3,(H2,31,33)/t19-,25-,26?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 24n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
The β-secretase enzyme used in the TR-FRET is prepared as follows: The cDNA for the soluble part of the human β-Secretase (AA 1-AA 460) was...


US Patent US10231967 (2019)

More data for this
Ligand-Target Pair