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PDB code 3UFL

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)

  (389/389 = 100%)
(Homo sapiens (Human))
BDBM50360720
PNG
(CHEMBL1934292)
Show SMILES O=C([C@@H]1CNC[C@]11CCCc2ccccc12)N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1/C31H34N2O/c34-30(28-21-32-22-31(28)18-9-15-24-12-7-8-16-27(24)31)33-19-17-26(23-10-3-1-4-11-23)20-29(33)25-13-5-2-6-14-25/h1-8,10-14,16,26,28-29,32H,9,15,17-22H2/t26-,28+,29+,31+/s2
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Article
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in cell-free system


Bioorg Med Chem Lett 22: 240-4 (2011)

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