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PDB code 2ZE1

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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PDB
Article
PubMed
n/an/a 600n/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))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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PC sid
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PDB
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)

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

  (409/409 = 100%)
(Homo sapiens (Human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

MMDB
PDB
Article
PubMed
n/an/a 5.60E+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