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BDBM50232315 CHEMBL4072258

SMILES: COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1

InChI Key: InChIKey=XYELBLVOUGSOOD-JQIJEIRASA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   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 = 50232315   
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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232315
PNG
(CHEMBL4072258)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1
Show InChI InChI=1S/C26H34N2O3/c1-30-25-21-22(14-16-26(29)27-23-11-5-4-6-12-23)13-15-24(25)31-20-10-3-2-7-17-28-18-8-9-19-28/h4-6,11-16,21H,2-3,7-10,17-20H2,1H3,(H,27,29)/b16-14+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.20n/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
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50232315
PNG
(CHEMBL4072258)
Show SMILES COc1cc(\C=C\C(=O)Nc2ccccc2)ccc1OCCCCCCN1CCCC1
Show InChI InChI=1S/C26H34N2O3/c1-30-25-21-22(14-16-26(29)27-23-11-5-4-6-12-23)13-15-24(25)31-20-10-3-2-7-17-28-18-8-9-19-28/h4-6,11-16,21H,2-3,7-10,17-20H2,1H3,(H,27,29)/b16-14+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.10n/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