BindingDB logo
myBDB logout

BDBM136912 US10231967, Example 134::US8865911, 134::US9918985, Example 134

SMILES: CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1

InChI Key: InChIKey=WPIVAKLBMCTDCK-JZGZJDTKNA-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 = 136912   
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))
BDBM136912
PNG
(US10231967, Example 134 | US8865911, 134 | US99189...)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1
Show InChI InChI=1/C27H28F2N4O/c1-3-34-22-6-8-26(9-7-22)14-19-5-4-18(13-23(19)27(26)32-16(2)25(31)33-27)20-10-17(15-30)11-21(12-20)24(28)29/h4-5,10-13,22,24H,3,6-9,14H2,1-2H3,(H2,31,33)/t22-,26-,27?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 28n/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))
BDBM136912
PNG
(US10231967, Example 134 | US8865911, 134 | US99189...)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1
Show InChI InChI=1/C27H28F2N4O/c1-3-34-22-6-8-26(9-7-22)14-19-5-4-18(13-23(19)27(26)32-16(2)25(31)33-27)20-10-17(15-30)11-21(12-20)24(28)29/h4-5,10-13,22,24H,3,6-9,14H2,1-2H3,(H2,31,33)/t22-,26-,27?
PDB

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 28n/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))
BDBM136912
PNG
(US10231967, Example 134 | US8865911, 134 | US99189...)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1
Show InChI InChI=1/C27H28F2N4O/c1-3-34-22-6-8-26(9-7-22)14-19-5-4-18(13-23(19)27(26)32-16(2)25(31)33-27)20-10-17(15-30)11-21(12-20)24(28)29/h4-5,10-13,22,24H,3,6-9,14H2,1-2H3,(H2,31,33)/t22-,26-,27?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 7.70n/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))
BDBM136912
PNG
(US10231967, Example 134 | US8865911, 134 | US99189...)
Show SMILES CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cc(cc(c2)C(F)F)C#N)CC1
Show InChI InChI=1/C27H28F2N4O/c1-3-34-22-6-8-26(9-7-22)14-19-5-4-18(13-23(19)27(26)32-16(2)25(31)33-27)20-10-17(15-30)11-21(12-20)24(28)29/h4-5,10-13,22,24H,3,6-9,14H2,1-2H3,(H2,31,33)/t22-,26-,27?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 28n/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