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PDB code 4DJW

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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

  (414/414 = 100%)
(Homo sapiens (Human))
BDBM50379898
PNG
(CHEMBL2011983)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
110n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using QSY7EISEVNLDAEFC-Eu-amide as substrate incubated for 30 mins prior to substrate addition measured after 90 mins by FR...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (414/414 = 100%)
(Homo sapiens (Human))
BDBM50379898
PNG
(CHEMBL2011983)
Show SMILES CN1C(N)=N[C@](C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)/t21-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 630n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in HEK293 cells expressing APP swedish and london mutant assessed as decrease of amyloid-beta40 level after 4 hrs by electrochemi...


Bioorg Med Chem Lett 22: 2444-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.013
BindingDB Entry DOI: 10.7270/Q2N58NC2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (414/414 = 100%)
(Homo sapiens (Human))
BDBM234502
PNG
(US9353089, 135)
Show SMILES CN1C(=N)NC(C1=O)(c1ccccc1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1/C21H18N4O/c1-25-19(26)21(24-20(25)22,17-9-3-2-4-10-17)18-11-5-7-15(13-18)16-8-6-12-23-14-16/h2-14H,1H3,(H2,22,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 1.68E+3n/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
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

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