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BDBM50117617 4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-propyl]-1-(4-methoxycarbonyl-benzyl)-pyridinium::CHEMBL87280

SMILES: COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1

InChI Key: InChIKey=SMFGROCXHRURCX-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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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 = 50117617   
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))
BDBM50117617
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1
Show InChI InChI=1S/C27H26NO5S/c1-31-23-14-21-15-26(34-25(21)16-24(23)32-2)22(29)9-6-18-10-12-28(13-11-18)17-19-4-7-20(8-5-19)27(30)33-3/h4-5,7-8,10-16H,6,9,17H2,1-3H3/q+1
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/an/an/a 1.67E+3n/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.


Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50117617
PNG
(4-[3-(5,6-Dimethoxy-benzo[b]thiophen-2-yl)-3-oxo-p...)
Show SMILES COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1
Show InChI InChI=1S/C27H26NO5S/c1-31-23-14-21-15-26(34-25(21)16-24(23)32-2)22(29)9-6-18-10-12-28(13-11-18)17-19-4-7-20(8-5-19)27(30)33-3/h4-5,7-8,10-16H,6,9,17H2,1-3H3/q+1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Organon Laboratories Ltd.

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of acetylcholinesterase


Citation and Details
More data for this
Ligand-Target Pair