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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 511.0
BDBM259186

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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 2


(Homo sapiens (Human))
BDBM259186
PNG
(US9499502, 27bu)
Show SMILES COCC1(COC)C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1 |r|
Show InChI InChI=1S/C21H23ClN4O5S2/c1-20(11-33(27,28)21(9-29-2,10-30-3)19(23)25-20)17-15(22)8-16(32-17)13-5-4-6-14(7-13)18-26-24-12-31-18/h4-8,12H,9-11H2,1-3H3,(H2,23,25)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
120 -40.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVN...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM259186
PNG
(US9499502, 27bu)
Show SMILES COCC1(COC)C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cccc(c1)-c1nnco1 |r|
Show InChI InChI=1S/C21H23ClN4O5S2/c1-20(11-33(27,28)21(9-29-2,10-30-3)19(23)25-20)17-15(22)8-16(32-17)13-5-4-6-14(7-13)18-26-24-12-31-18/h4-8,12H,9-11H2,1-3H3,(H2,23,25)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.17E+3 -34.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair