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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 471.5
BDBM259183

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))
BDBM259183
PNG
(US9499502, 27bs-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1ccccc1F)c1sc(cc1F)-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C23H19F2N3O2S2/c1-22(20-18(25)11-19(31-20)15-7-5-6-14(10-15)12-26)13-32(29,30)23(2,21(27)28-22)16-8-3-4-9-17(16)24/h3-11H,13H2,1-2H3,(H2,27,28)/t22-,23-/m0/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 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))
BDBM259183
PNG
(US9499502, 27bs-a)
Show SMILES C[C@]1(CS(=O)(=O)[C@](C)(C(=N)N1)c1ccccc1F)c1sc(cc1F)-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C23H19F2N3O2S2/c1-22(20-18(25)11-19(31-20)15-7-5-6-14(10-15)12-26)13-32(29,30)23(2,21(27)28-22)16-8-3-4-9-17(16)24/h3-11H,13H2,1-2H3,(H2,27,28)/t22-,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
68.3 -41.6n/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