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PDB code 1EVE

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 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
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 23n/an/an/an/an/an/a



Tehran University of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured f...


Eur J Med Chem 155: 49-60 (2018)


Article DOI: 10.1016/j.ejmech.2018.05.031
BindingDB Entry DOI: 10.7270/Q2765HWM
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