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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 554.6
BDBM256797

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 1


(Homo sapiens (Human))
BDBM256797
PNG
(US9489013, 68)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@]11CCN(C1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H27FN6O6S2/c1-21(22(9-10-29(13-22)36(4,31)32)37(33,34)28(2)20(24)27-21)16-11-14(5-7-17(16)23)26-19(30)18-8-6-15(35-3)12-25-18/h5-8,11-12H,9-10,13H2,1-4H3,(H2,24,27)(H,26,30)/t21-,22+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
35 -43.3n/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 US9489013 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81C18
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM256797
PNG
(US9489013, 68)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@]11CCN(C1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H27FN6O6S2/c1-21(22(9-10-29(13-22)36(4,31)32)37(33,34)28(2)20(24)27-21)16-11-14(5-7-17(16)23)26-19(30)18-8-6-15(35-3)12-25-18/h5-8,11-12H,9-10,13H2,1-4H3,(H2,24,27)(H,26,30)/t21-,22+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
205 -38.8n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibitor IC50's at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEV...


US Patent US9489013 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81C18
More data for this
Ligand-Target Pair