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PDB code 3LPJ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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 (BACE)

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50317065
PNG
(CHEMBL1097356 | N'-[(1S,2S)-2-[(2R)-4-benzylpipera...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(Cc2ccccc2)CCN1 |r|
Show InChI InChI=1/C35H44F2N4O3/c1-4-12-41(13-5-2)35(44)28-16-24(3)15-27(20-28)34(43)39-31(19-26-17-29(36)21-30(37)18-26)33(42)32-23-40(14-11-38-32)22-25-9-7-6-8-10-25/h6-10,15-18,20-21,31-33,38,42H,4-5,11-14,19,22-23H2,1-3H3,(H,39,43)/t31-,32+,33-/s2
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)

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