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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 494.5
BDBM501253

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 1


(Homo sapiens (Human))
BDBM501253
PNG
(US11021493, Example 172)
Show SMILES COC(C)COc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:34|
Show InChI InChI=1S/C23H28F2N4O4S/c1-14(32-5)12-33-20-11-27-19(10-28-20)18(25)9-15-6-7-17(24)16(8-15)23(4)13-34(30,31)22(2,3)21(26)29-23/h6-11,14H,12-13H2,1-5H3,(H2,26,29)/b18-9-/t14?,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 23n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cell-based assay measures inhibition or reduction of Aβ40 in conditioned medium of test compound treated cells expressing amyloid precursor ...


US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM501253
PNG
(US11021493, Example 172)
Show SMILES COC(C)COc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:34|
Show InChI InChI=1S/C23H28F2N4O4S/c1-14(32-5)12-33-20-11-27-19(10-28-20)18(25)9-15-6-7-17(24)16(8-15)23(4)13-34(30,31)22(2,3)21(26)29-23/h6-11,14H,12-13H2,1-5H3,(H2,26,29)/b18-9-/t14?,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 25n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...


US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM501253
PNG
(US11021493, Example 172)
Show SMILES COC(C)COc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:34|
Show InChI InChI=1S/C23H28F2N4O4S/c1-14(32-5)12-33-20-11-27-19(10-28-20)18(25)9-15-6-7-17(24)16(8-15)23(4)13-34(30,31)22(2,3)21(26)29-23/h6-11,14H,12-13H2,1-5H3,(H2,26,29)/b18-9-/t14?,23-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 84n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
The cDNAs for both human recombinant BACE1 and 2 with C-terminal 6-His Tags were cloned into transient protein expression vectors, which were subsequ...


US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM501253
PNG
(US11021493, Example 172)
Show SMILES COC(C)COc1cnc(cn1)C(\F)=C\c1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(N)=N1 |r,c:34|
Show InChI InChI=1S/C23H28F2N4O4S/c1-14(32-5)12-33-20-11-27-19(10-28-20)18(25)9-15-6-7-17(24)16(8-15)23(4)13-34(30,31)22(2,3)21(26)29-23/h6-11,14H,12-13H2,1-5H3,(H2,26,29)/b18-9-/t14?,23-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6.76E+4n/an/an/an/an/an/a



Amgen Inc.

US Patent


Assay Description
Recombinant CatD was expressed in CHO cells. The assay buffer for CatD was 0.05 M citrate pH 3.5, 10% DMSO final, 5 mM CHAPS. The CatD enzyme (9 nM) ...


US Patent US11021493 (2021)


BindingDB Entry DOI: 10.7270/Q2CZ3B90
More data for this
Ligand-Target Pair