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PDB code 2ZDZ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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UniProtKB/SwissProt

B.MOAD
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PC sid
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PDB
Article
PubMed
n/an/a 160n/an/an/an/a4.522



Wyeth Research



Assay Description
A homogenous, continuous fluorescence resonance energy transfer (FRET) assay was used to assess compound inhibition of enzyme based on the cleavage o...


J Med Chem 49: 6158-61 (2006)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
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UniProtKB/SwissProt

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PC sid
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Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 18: 767-71 (2008)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 700n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 18: 1063-6 (2008)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM16753
PNG
(2-[2-(2-chlorophenyl)-5-[4-(4-acetylphenoxy)phenyl...)
Show SMILES CC(=O)c1ccc(Oc2ccc(cc2)-c2ccc(-c3ccccc3Cl)n2CC(=O)NC(N)=N)cc1
Show InChI InChI=1S/C27H23ClN4O3/c1-17(33)18-6-10-20(11-7-18)35-21-12-8-19(9-13-21)24-14-15-25(22-4-2-3-5-23(22)28)32(24)16-26(34)31-27(29)30/h2-15H,16H2,1H3,(H4,29,30,31,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISA


Bioorg Med Chem Lett 18: 1063-6 (2008)

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