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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 423.9
BDBM259121

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))
BDBM259121
PNG
(US9499502, 27p)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1sc(cc1Cl)-c1ccc2nncn2c1 |r|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-16(2)15(19)21-17(3,8-27(16,24)25)14-11(18)6-12(26-14)10-4-5-13-22-20-9-23(13)7-10/h4-7,9H,8H2,1-3H3,(H2,19,21)/t17-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
600 -36.1n/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))
BDBM259121
PNG
(US9499502, 27p)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1sc(cc1Cl)-c1ccc2nncn2c1 |r|
Show InChI InChI=1S/C17H18ClN5O2S2/c1-16(2)15(19)21-17(3,8-27(16,24)25)14-11(18)6-12(26-14)10-4-5-13-22-20-9-23(13)7-10/h4-7,9H,8H2,1-3H3,(H2,19,21)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
2.53E+3 -32.5n/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