BDBM50342874 1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis(methylene)bis(4-(dimethylamino)pyridinium)bromide::CHEMBL1771545
SMILES: C[N+](C)=c1ccn(Cc2ccc(CCCCc3ccc(Cn4ccc(cc4)=[N+](C)C)cc3)cc2)cc1
InChI Key: InChIKey=CISZCCSQLOSREG-UHFFFAOYSA-N
Data: 4 IC50
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Acetylcholinesterase (Bos taurus (bovine)) | BDBM50342874 (1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 252 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada Curated by ChEMBL | Assay Description Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay | J Med Chem 54: 2627-45 (2011) Article DOI: 10.1021/jm101299d BindingDB Entry DOI: 10.7270/Q2SQ90QT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Choline kinase (Plasmodium falciparum (isolate 3D7)) | BDBM50342874 (1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.06E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada Curated by ChEMBL | Assay Description Inhibition of Plasmodium falciparum 3D7 choline kinase expressed in Escherichia coli BL21(DE3) assessed as reduction in phosphocholine formation | Bioorg Med Chem Lett 28: 2485-2489 (2018) Article DOI: 10.1016/j.bmcl.2018.05.060 BindingDB Entry DOI: 10.7270/Q20Z75RV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Choline kinase alpha (Homo sapiens (Human)) | BDBM50342874 (1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 780 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada Curated by ChEMBL | Assay Description Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-1... | Bioorg Med Chem Lett 28: 2485-2489 (2018) Article DOI: 10.1016/j.bmcl.2018.05.060 BindingDB Entry DOI: 10.7270/Q20Z75RV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Butyrylcholinesterase (BChE) (Equus caballus (Horse)) | BDBM50342874 (1,1'-[4,4'-(Butane-1,4-diyl)bis(1,4-phenylene)]bis...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 372 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Granada Curated by ChEMBL | Assay Description Inhibition of equine BChE after 20 mins using butyrylthiocholine iodide as a substrate by Ellman's assay | J Med Chem 54: 2627-45 (2011) Article DOI: 10.1021/jm101299d BindingDB Entry DOI: 10.7270/Q2SQ90QT | |||||||||||
More data for this Ligand-Target Pair |