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PDB code 4PZX

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

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50015547
PNG
(CHEMBL3265335)
Show SMILES [H][C@]12COCC[C@]1([H])[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1 |r,c:13|
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 130n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay


Bioorg Med Chem Lett 24: 2477-80 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.012
BindingDB Entry DOI: 10.7270/Q22J6DDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (397/397 = 100%)
(Homo sapiens (Human))
BDBM50015547
PNG
(CHEMBL3265335)
Show SMILES [H][C@]12COCC[C@]1([H])[C@]1(COC(N)=N1)c1cc(ccc1O2)-c1cncc(Cl)c1 |r,c:13|
Show InChI InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin)


Bioorg Med Chem Lett 24: 2477-80 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.012
BindingDB Entry DOI: 10.7270/Q22J6DDC
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