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BDBM50393101 CHEMBL2152916::US8865911, 20i::US8865911, 20i Isomer 1::US8865911, 20i Isomer 2

SMILES: CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1

InChI Key: InChIKey=ZTHSMBOBTMQWJX-SCTJWGJOSA-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 = 50393101   
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))
BDBM50393101
PNG
(CHEMBL2152916 | US8865911, 20i | US8865911, 20i Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 4.80n/an/an/an/a9.2n/a



Astrazeneca AB

US Patent


Assay Description
TR-FRET AssayThe 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...


US Patent US8865911 (2014)


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


(Homo sapiens (Human))
BDBM50393101
PNG
(CHEMBL2152916 | US8865911, 20i | US8865911, 20i Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 1.45E+4n/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))
BDBM50393101
PNG
(CHEMBL2152916 | US8865911, 20i | US8865911, 20i Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by secreted APPbeta release assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393101
PNG
(CHEMBL2152916 | US8865911, 20i | US8865911, 20i Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE by TR-FRET assay


ACS Med Chem Lett 3: 875-876 (2012)


Article DOI: 10.1021/ml300324q
BindingDB Entry DOI: 10.7270/Q2VM4DC0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50393101
PNG
(CHEMBL2152916 | US8865911, 20i | US8865911, 20i Is...)
Show SMILES CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)C#CC2CC2)CC1
Show InChI InChI=1S/C23H27N3O/c1-15-21(24)26-23(25-15)20-13-17(6-5-16-3-4-16)7-8-18(20)14-22(23)11-9-19(27-2)10-12-22/h7-8,13,16,19H,3-4,9-12,14H2,1-2H3,(H2,24,26)/t19-,22-,23?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.20n/an/an/an/a9.2n/a



Astrazeneca AB

US Patent


Assay Description
TR-FRET AssayThe 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...


US Patent US8865911 (2014)


BindingDB Entry DOI: 10.7270/Q2T72G4T
More data for this
Ligand-Target Pair