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BDBM136761 US8865911, 20u::US9000182, 10

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1

InChI Key: InChIKey=JJEORDNWHQBLEW-PRESFXJZSA-N

Data: 5 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 5 hits for monomerid = 136761   
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))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 22n/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


(Homo sapiens (Human))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 530n/an/an/an/a2.5n/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 (3-Secretase (AA 1-AA 460) was clone...


US Patent US9000182 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KDP
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 0.600n/an/an/an/an/a37



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 concent...


US Patent US9000182 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KDP
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 56n/an/an/an/an/a37



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 concent...


US Patent US9000182 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KDP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM136761
PNG
(US8865911, 20u | US9000182, 10)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(OCCC(F)(F)F)cc3C22N=C(C)C(N)=N2)CC1
Show InChI InChI=1S/C21H26F3N3O2/c1-13-18(25)27-21(26-13)17-11-16(29-10-9-20(22,23)24)4-3-14(17)12-19(21)7-5-15(28-2)6-8-19/h3-4,11,15H,5-10,12H2,1-2H3,(H2,25,27)/t15-,19-,21?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

n/an/a 7.5n/an/an/an/a2.5n/a



AstraZeneca AB

US Patent


Assay Description
TR-FRET Assay: The beta -secretase enzyme used in the TR-FRET is prepared as follows:The cDNA for the soluble part of the human (3-Secretase (AA 1-AA...


US Patent US9000182 (2015)


BindingDB Entry DOI: 10.7270/Q2TH8KDP
More data for this
Ligand-Target Pair