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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 431.4
BDBM477904

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

Found 3 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))
BDBM477904
PNG
(6-((3-((1R,5S,6S)-3-amino-1-((E)-2-cyanovinyl)-5-(...)
Show SMILES NC1=N[C@@](CF)([C@@H]2C[C@@]2(S1)\C=C\C#N)c1cc(ccc1F)C#Cc1ccc(cn1)C#N |r,t:1|
Show InChI InChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 47n/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 US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM477904
PNG
(6-((3-((1R,5S,6S)-3-amino-1-((E)-2-cyanovinyl)-5-(...)
Show SMILES NC1=N[C@@](CF)([C@@H]2C[C@@]2(S1)\C=C\C#N)c1cc(ccc1F)C#Cc1ccc(cn1)C#N |r,t:1|
Show InChI InChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.55E+3n/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 US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM477904
PNG
(6-((3-((1R,5S,6S)-3-amino-1-((E)-2-cyanovinyl)-5-(...)
Show SMILES NC1=N[C@@](CF)([C@@H]2C[C@@]2(S1)\C=C\C#N)c1cc(ccc1F)C#Cc1ccc(cn1)C#N |r,t:1|
Show InChI InChI=1S/C23H15F2N5S/c24-14-23(20-11-22(20,8-1-9-26)31-21(28)30-23)18-10-15(4-7-19(18)25)2-5-17-6-3-16(12-27)13-29-17/h1,3-4,6-8,10,13,20H,11,14H2,(H2,28,30)/b8-1+/t20-,22+,23-/m1/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 2.39E+5n/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 US10889581 (2021)


BindingDB Entry DOI: 10.7270/Q20868DB
More data for this
Ligand-Target Pair