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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM136829'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM136829
PNG
(US8865911, 65 | US8865911, 66 Isomer 1)
Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(Cl)c1
Show InChI InChI=1S/C24H27ClN4O/c1-3-21-22(26)29-24(28-21)20-11-15(17-10-18(25)14-27-13-17)4-5-16(20)12-23(24)8-6-19(30-2)7-9-23/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H2,26,29)/t19-,23-,24?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 2.90n/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))
BDBM136829
PNG
(US8865911, 65 | US8865911, 66 Isomer 1)
Show SMILES CCC1=NC2(N=C1N)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)-c1cncc(Cl)c1
Show InChI InChI=1S/C24H27ClN4O/c1-3-21-22(26)29-24(28-21)20-11-15(17-10-18(25)14-27-13-17)4-5-16(20)12-23(24)8-6-19(30-2)7-9-23/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H2,26,29)/t19-,23-,24?
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 5.70n/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