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BDBM55727 2-(2,4-dichlorophenoxy)-N-[4-(1-piperidinylmethyl)phenyl]acetamide::2-(2,4-dichlorophenoxy)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide::2-(2,4-dichlorophenoxy)-N-[4-(piperidinomethyl)phenyl]acetamide::2-[2,4-bis(chloranyl)phenoxy]-N-[4-(piperidin-1-ylmethyl)phenyl]ethanamide::MLS000663765::SMR000293060::cid_1395053

SMILES: Clc1ccc(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c(Cl)c1

InChI Key: InChIKey=KHNVQJDWUHRVDK-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 55727   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
neutrophil cytosolic factor 1


(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 sid
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PCBioAssay
n/an/a 5.00E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Anopheles gambiae)
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 260n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of Anopheles gambiae recombinant AChE1 expressed in baculovirus infected insect Sf9 cells using acetylthiocholine iodide as substrate meas...


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
Acetylcholinesterase


(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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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)
Acetylcholinesterase


(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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PC cid
PC sid
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PDB
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)