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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 555.5
BDBM256758

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))
BDBM256758
PNG
(US9489013, 29)
Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(Cc3ccncc3)C2)S1(=O)=O |r|
Show InChI InChI=1S/C26H27F2N7O3S/c1-25(20-13-19(4-5-21(20)28)32-23(36)22-6-3-18(27)14-31-22)26(39(37,38)34(2)24(29)33-25)9-12-35(16-26)15-17-7-10-30-11-8-17/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3,(H2,29,33)(H,32,36)/t25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
8 -47.0n/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))
BDBM256758
PNG
(US9489013, 29)
Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(Cc3ccncc3)C2)S1(=O)=O |r|
Show InChI InChI=1S/C26H27F2N7O3S/c1-25(20-13-19(4-5-21(20)28)32-23(36)22-6-3-18(27)14-31-22)26(39(37,38)34(2)24(29)33-25)9-12-35(16-26)15-17-7-10-30-11-8-17/h3-8,10-11,13-14H,9,12,15-16H2,1-2H3,(H2,29,33)(H,32,36)/t25-,26-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
9 -46.7n/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