BindingDB logo
myBDB logout

BDBM50024890 CHEMBL3335051

SMILES: COc1cccc(CN(C)CCCCOc2ccc3c4CCCCc4c(=O)oc3c2)c1

InChI Key: InChIKey=KEYLOFFNMVKPSA-UHFFFAOYSA-N

Data: 2 IC50

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 2 hits for monomerid = 50024890   
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
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50024890
PNG
(CHEMBL3335051)
Show SMILES COc1cccc(CN(C)CCCCOc2ccc3c4CCCCc4c(=O)oc3c2)c1
Show InChI InChI=1S/C26H31NO4/c1-27(18-19-8-7-9-20(16-19)29-2)14-5-6-15-30-21-12-13-23-22-10-3-4-11-24(22)26(28)31-25(23)17-21/h7-9,12-13,16-17H,3-6,10-11,14-15,18H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM50024890
PNG
(CHEMBL3335051)
Show SMILES COc1cccc(CN(C)CCCCOc2ccc3c4CCCCc4c(=O)oc3c2)c1
Show InChI InChI=1S/C26H31NO4/c1-27(18-19-8-7-9-20(16-19)29-2)14-5-6-15-30-21-12-13-23-22-10-3-4-11-24(22)26(28)31-25(23)17-21/h7-9,12-13,16-17H,3-6,10-11,14-15,18H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Eastern Mediterranean University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method


Bioorg Med Chem 22: 5141-54 (2014)


Article DOI: 10.1016/j.bmc.2014.08.016
BindingDB Entry DOI: 10.7270/Q2WH2RKB
More data for this
Ligand-Target Pair