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PDB code 1EVE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 5 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
Acetylcholinesterase

  (543/543 = 100%)
(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50037187
PNG
((2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimeth...)
Show SMILES COc1cc2C[C@@H](CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
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3.30n/an/an/an/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity tested against acetylcholinesterase in Torpedo californica


J Med Chem 47: 2839-52 (2004)


Article DOI: 10.1021/jm031032a
BindingDB Entry DOI: 10.7270/Q2P84CN5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (543/543 = 100%)
(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.70n/an/an/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE


J Med Chem 51: 3154-70 (2008)


Article DOI: 10.1021/jm701253t
BindingDB Entry DOI: 10.7270/Q22Z16D4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (543/543 = 100%)
(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 12n/an/an/an/an/an/a



Istituto di Strutturistica Chimica G. Giacomello

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of acetylcholinesterase (AChE) in Torpedo californica


Bioorg Med Chem Lett 8: 575-80 (1999)


Article DOI: 10.1016/s0960-894x(98)00076-6
BindingDB Entry DOI: 10.7270/Q2S181N2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (543/543 = 100%)
(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 23n/an/an/an/an/an/a



Alzahra University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE (type VI-S) using acetylthiocholine iodide as substrate assessed as 5-thio-2-nitrobenzoate anion formation pre...


Eur J Med Chem 103: 361-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.08.061
BindingDB Entry DOI: 10.7270/Q2XK8HC1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (543/543 = 100%)
(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 48n/an/an/an/an/an/a



Universit£ Louis Pasteur

Curated by ChEMBL


Assay Description
In vitro inhibition of Torpedo californica acetylcholinesterase.


J Med Chem 42: 730-41 (1999)


Article DOI: 10.1021/jm981101z
BindingDB Entry DOI: 10.7270/Q26M37JW
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