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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 497.4
BDBM370654

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))
BDBM370654
PNG
(US10238743, Example 29)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)S1(=O)=O |r|
Show InChI InChI=1S/C21H22F3N5O4S/c1-20-15-10-13(27-18(30)16-9-8-14(11-26-16)33-21(22,23)24)7-6-12(15)4-3-5-17(20)34(31,32)29(2)19(25)28-20/h6-11,17H,3-5H2,1-2H3,(H2,25,28)(H,27,30)/t17-,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
14n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM370654
PNG
(US10238743, Example 29)
Show SMILES CN1C(=N)N[C@@]2(C)[C@H](CCCc3ccc(NC(=O)c4ccc(OC(F)(F)F)cn4)cc23)S1(=O)=O |r|
Show InChI InChI=1S/C21H22F3N5O4S/c1-20-15-10-13(27-18(30)16-9-8-14(11-26-16)33-21(22,23)24)7-6-12(15)4-3-5-17(20)34(31,32)29(2)19(25)28-20/h6-11,17H,3-5H2,1-2H3,(H2,25,28)(H,27,30)/t17-,20+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
144n/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