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BDBM50221915 2,5-bis{2-[ethyl(2-methoxybenzyl)amino]ethylamino}-[1,4]-benzoquinone::CHEMBL243270

SMILES: CCN(CCNc1cc(O)c(cc1O)N=CCN(CC)Cc1ccccc1OC)Cc1ccccc1OC

InChI Key: InChIKey=JEKVNMZPPAYKJB-UHFFFAOYSA-N

Data: 2 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50221915   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholinesterases


(Homo sapiens (Human))
BDBM50221915
PNG
(2,5-bis{2-[ethyl(2-methoxybenzyl)amino]ethylamino}...)
Show SMILES CCN(CCNc1cc(O)c(cc1O)N=CCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C30H40N4O4/c1-5-33(21-23-11-7-9-13-29(23)37-3)17-15-31-25-19-28(36)26(20-27(25)35)32-16-18-34(6-2)22-24-12-8-10-14-30(24)38-4/h7-15,19-20,32,35-36H,5-6,16-18,21-22H2,1-4H3
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Similars

Article
PubMed
n/an/a 1.68E+4n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant butyrylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50221915
PNG
(2,5-bis{2-[ethyl(2-methoxybenzyl)amino]ethylamino}...)
Show SMILES CCN(CCNc1cc(O)c(cc1O)N=CCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
Show InChI InChI=1S/C30H40N4O4/c1-5-33(21-23-11-7-9-13-29(23)37-3)17-15-31-25-19-28(36)26(20-27(25)35)32-16-18-34(6-2)22-24-12-8-10-14-30(24)38-4/h7-15,19-20,32,35-36H,5-6,16-18,21-22H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 62n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
Inhibition of human recombinant acetylcholinesterase


J Med Chem 50: 4882-97 (2007)


Article DOI: 10.1021/jm070559a
BindingDB Entry DOI: 10.7270/Q218379R
More data for this
Ligand-Target Pair