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BDBM50117587 1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemethyl)-pyridinium::CHEMBL86863

SMILES: COc1cc2C\C(=C/c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC

InChI Key: InChIKey=UCJOMTSRQPQWLO-UDWIEESQSA-N

Data: 2 IC50  1 EC50

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 3 hits for monomerid = 50117587   
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


(Homo sapiens (Human))
BDBM50117587
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemet...)
Show SMILES COc1cc2C\C(=C/c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 12n/an/an/an/a



Organon Laboratories Ltd

Curated by ChEMBL


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


Bioorg Med Chem Lett 12: 2565-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00482-1
BindingDB Entry DOI: 10.7270/Q2CZ37Q4
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50117587
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemet...)
Show SMILES COc1cc2C\C(=C/c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 2.90n/an/an/an/an/an/a



Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 s...


Eur J Med Chem 133: 184-196 (2017)

More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50117587
PNG
(1-Benzyl-4-(5,6-dimethoxy-1-oxo-indan-2-ylidenemet...)
Show SMILES COc1cc2C\C(=C/c3cc[n+](Cc4ccccc4)cc3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H22NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-12,14-15H,13,16H2,1-2H3/q+1/b20-12+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 3.40n/an/an/an/an/an/a



Shanghai University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to ...


Eur J Med Chem 133: 184-196 (2017)

More data for this
Ligand-Target Pair