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PDB code 3HVG

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
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

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50226439
PNG
(2-amino-6-propylpyrimidin-4(3H)-one | CHEMBL235825)
Show SMILES CCCc1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C7H11N3O/c1-2-3-5-4-6(11)10-7(8)9-5/h4H,2-3H2,1H3,(H3,8,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/a 2.49E+6n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay


J Med Chem 55: 8838-58 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (409/411 > 99%)
(Homo sapiens (Human))
BDBM50226439
PNG
(2-amino-6-propylpyrimidin-4(3H)-one | CHEMBL235825)
Show SMILES CCCc1cc(=O)[nH]c(N)n1
Show InChI InChI=1S/C7H11N3O/c1-2-3-5-4-6(11)10-7(8)9-5/h4H,2-3H2,1H3,(H3,8,9,10,11)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/an/a 4.45E+6n/an/an/an/an/a



AstraZeneca R&D

Curated by ChEMBL


Assay Description
Binding affinity to BACE1 expressed in HEK293 cells by Biocore ISA


J Med Chem 50: 5903-11 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output