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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.5
BDBM448220

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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))
BDBM448220
PNG
(US10689401, EX 22 | US11008338, Example 22)
Show SMILES CC1(C)C[C@@H]2[C@](CO1)(NC(=N)C(C)(C)S2(=O)=O)c1cc(OCC2CC2)ccc1F |r|
Show InChI InChI=1S/C21H29FN2O4S/c1-19(2)10-17-21(12-28-19,24-18(23)20(3,4)29(17,25)26)15-9-14(7-8-16(15)22)27-11-13-5-6-13/h7-9,13,17H,5-6,10-12H2,1-4H3,(H2,23,24)/t17-,21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
35.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE-2: Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY...


US Patent US10689401 (2020)


BindingDB Entry DOI: 10.7270/Q2N87DS6
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM448220
PNG
(US10689401, EX 22 | US11008338, Example 22)
Show SMILES CC1(C)C[C@@H]2[C@](CO1)(NC(=N)C(C)(C)S2(=O)=O)c1cc(OCC2CC2)ccc1F |r|
Show InChI InChI=1S/C21H29FN2O4S/c1-19(2)10-17-21(12-28-19,24-18(23)20(3,4)29(17,25)26)15-9-14(7-8-16(15)22)27-11-13-5-6-13/h7-9,13,17H,5-6,10-12H2,1-4H3,(H2,23,24)/t17-,21-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
35.6n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE2: Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7...


US Patent US11008338 (2021)


BindingDB Entry DOI: 10.7270/Q2RF5Z46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM448220
PNG
(US10689401, EX 22 | US11008338, Example 22)
Show SMILES CC1(C)C[C@@H]2[C@](CO1)(NC(=N)C(C)(C)S2(=O)=O)c1cc(OCC2CC2)ccc1F |r|
Show InChI InChI=1S/C21H29FN2O4S/c1-19(2)10-17-21(12-28-19,24-18(23)20(3,4)29(17,25)26)15-9-14(7-8-16(15)22)27-11-13-5-6-13/h7-9,13,17H,5-6,10-12H2,1-4H3,(H2,23,24)/t17-,21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE1: A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This a...


US Patent US11008338 (2021)


BindingDB Entry DOI: 10.7270/Q2RF5Z46
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM448220
PNG
(US10689401, EX 22 | US11008338, Example 22)
Show SMILES CC1(C)C[C@@H]2[C@](CO1)(NC(=N)C(C)(C)S2(=O)=O)c1cc(OCC2CC2)ccc1F |r|
Show InChI InChI=1S/C21H29FN2O4S/c1-19(2)10-17-21(12-28-19,24-18(23)20(3,4)29(17,25)26)15-9-14(7-8-16(15)22)27-11-13-5-6-13/h7-9,13,17H,5-6,10-12H2,1-4H3,(H2,23,24)/t17-,21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
120n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
BACE1: A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This a...


US Patent US10689401 (2020)


BindingDB Entry DOI: 10.7270/Q2N87DS6
More data for this
Ligand-Target Pair