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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 542.5
BDBM256817

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))
BDBM256817
PNG
(US9489013, 88)
Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(C2)S(C)(=O)=O)S1(=O)=O |r|
Show InChI InChI=1S/C21H24F2N6O5S2/c1-20(15-10-14(5-6-16(15)23)26-18(30)17-7-4-13(22)11-25-17)21(8-9-29(12-21)35(3,31)32)36(33,34)28(2)19(24)27-20/h4-7,10-11H,8-9,12H2,1-3H3,(H2,24,27)(H,26,30)/t20-,21+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
34 -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))
BDBM256817
PNG
(US9489013, 88)
Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@@]2(CCN(C2)S(C)(=O)=O)S1(=O)=O |r|
Show InChI InChI=1S/C21H24F2N6O5S2/c1-20(15-10-14(5-6-16(15)23)26-18(30)17-7-4-13(22)11-25-17)21(8-9-29(12-21)35(3,31)32)36(33,34)28(2)19(24)27-20/h4-7,10-11H,8-9,12H2,1-3H3,(H2,24,27)(H,26,30)/t20-,21+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
54 -42.2n/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