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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.5
BDBM259156

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))
BDBM259156
PNG
(US9499502, 27ay)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cc(F)c(s1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1 |r|
Show InChI InChI=1S/C20H21FN4O3S2/c1-11-24-25-17(28-11)13-7-5-6-12(8-13)15-9-14(21)16(29-15)20(4)10-30(26,27)19(2,3)18(22)23-20/h5-9H,10H2,1-4H3,(H2,22,23)/t20-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
<100<-40.6n/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))
BDBM259156
PNG
(US9499502, 27ay)
Show SMILES Cc1nnc(o1)-c1cccc(c1)-c1cc(F)c(s1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1 |r|
Show InChI InChI=1S/C20H21FN4O3S2/c1-11-24-25-17(28-11)13-7-5-6-12(8-13)15-9-14(21)16(29-15)20(4)10-30(26,27)19(2,3)18(22)23-20/h5-9H,10H2,1-4H3,(H2,22,23)/t20-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
480 -36.7n/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