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PDB code 5FOQ

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 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

  (544/545 > 99%)
(Mus musculus (mouse))
BDBM55727
PNG
(2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)...)
Show SMILES Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O2/c21-16-6-9-19(18(22)12-16)26-14-20(25)23-17-7-4-15(5-8-17)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13-14H2,(H,23,25)
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Article
PubMed
n/an/a 26n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay


J Med Chem 59: 9409-9421 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00967
BindingDB Entry DOI: 10.7270/Q2HM5BFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase

  (482/545 = 88%)
(Homo sapiens (Human))
BDBM55727
PNG
(2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)...)
Show SMILES Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1
Show InChI InChI=1S/C20H22Cl2N2O2/c21-16-6-9-19(18(22)12-16)26-14-20(25)23-17-7-4-15(5-8-17)13-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13-14H2,(H,23,25)
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PC cid
PC sid
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UniChem

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PDB
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay


J Med Chem 59: 9409-9421 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00967
BindingDB Entry DOI: 10.7270/Q2HM5BFB
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