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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 351.3
BDBM234511

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
Plasmepsin II


(Plasmodium falciparum)
BDBM234511
PNG
(US9353089, 158)
Show SMILES COc1ccc(cc1)C1(NC(=N)N(C2CC2)C1=O)c1ccc(OC)cc1
Show InChI InChI=1S/C20H21N3O3/c1-25-16-9-3-13(4-10-16)20(14-5-11-17(26-2)12-6-14)18(24)23(15-7-8-15)19(21)22-20/h3-6,9-12,15H,7-8H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 392n/an/an/an/a4.525



Saint Louis University; Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences

US Patent


Assay Description
Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and...


US Patent US9353089 (2016)


BindingDB Entry DOI: 10.7270/Q2GQ6WP6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM234511
PNG
(US9353089, 158)
Show SMILES COc1ccc(cc1)C1(NC(=N)N(C2CC2)C1=O)c1ccc(OC)cc1
Show InChI InChI=1S/C20H21N3O3/c1-25-16-9-3-13(4-10-16)20(14-5-11-17(26-2)12-6-14)18(24)23(15-7-8-15)19(21)22-20/h3-6,9-12,15H,7-8H2,1-2H3,(H2,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/a4.025



Saint Louis University; Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences

US Patent


Assay Description
The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, res...


US Patent US9353089 (2016)


BindingDB Entry DOI: 10.7270/Q2GQ6WP6
More data for this
Ligand-Target Pair