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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 415.4
BDBM370634

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))
BDBM370634
PNG
(US10238743, Example 10)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccccn4)cc23)S1(=O)=O |r|
Show InChI InChI=1S/C19H21N5O4S/c1-19-13-11-12(22-17(25)14-5-3-4-9-21-14)6-7-15(13)28-10-8-16(19)29(26,27)24(2)18(20)23-19/h3-7,9,11,16H,8,10H2,1-2H3,(H2,20,23)(H,22,25)/t16-,19+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
15n/an/an/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



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...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q2JQ13BX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM370634
PNG
(US10238743, Example 10)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCOc3ccc(NC(=O)c4ccccn4)cc23)S1(=O)=O |r|
Show InChI InChI=1S/C19H21N5O4S/c1-19-13-11-12(22-17(25)14-5-3-4-9-21-14)6-7-15(13)28-10-8-16(19)29(26,27)24(2)18(20)23-19/h3-7,9,11,16H,8,10H2,1-2H3,(H2,20,23)(H,22,25)/t16-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
35n/an/an/an/an/an/an/an/a



Bayer HealthCare Pharmaceuticals Corporation



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...


J Med Chem 50: 984-1000 (2007)


BindingDB Entry DOI: 10.7270/Q2JQ13BX
More data for this
Ligand-Target Pair