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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cholinesterases; ACHE & BCHE' and Ligand = 'BDBM50232311'   
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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232311
PNG
(CHEMBL4087978)
Show SMILES CCOC(=O)\C=C\c1ccc(OCCCCCCCCN(CC)CC)c(OC)c1
Show InChI InChI=1S/C24H39NO4/c1-5-25(6-2)18-12-10-8-9-11-13-19-29-22-16-14-21(20-23(22)27-4)15-17-24(26)28-7-3/h14-17,20H,5-13,18-19H2,1-4H3/b17-15+
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.60n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232311
PNG
(CHEMBL4087978)
Show SMILES CCOC(=O)\C=C\c1ccc(OCCCCCCCCN(CC)CC)c(OC)c1
Show InChI InChI=1S/C24H39NO4/c1-5-25(6-2)18-12-10-8-9-11-13-19-29-22-16-14-21(20-23(22)27-4)15-17-24(26)28-7-3/h14-17,20H,5-13,18-19H2,1-4H3/b17-15+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Hu'nan University

Curated by ChEMBL


Assay Description
Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method


Eur J Med Chem 126: 810-822 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.003
More data for this
Ligand-Target Pair