Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM50154663
Substrate
n/a
Meas. Tech.
ChEMBL_745139 (CHEMBL1772318)
IC50
1600±n/a nM
Citation
 Conejo-García, A; Pisani, L; Núñez, Mdel C; Catto, M; Nicolotti, O; Leonetti, F; Campos, JM; Gallo, MA; Espinosa, A; Carotti, A Homodimeric bis-quaternary heterocyclic ammonium salts as potent acetyl- and butyrylcholinesterase inhibitors: a systematic investigation of the influence of linker and cationic heads over affinity and selectivity. J Med Chem 54:2627-45 (2011) [PubMed]  Article 
Target
Name:
Carboxylic ester hydrolase
Synonyms:
BuChE | Butyrlcholinesterase (BuChE) | Butyrylcholine esterase | Butyrylcholinesterase | Butyrylcholinesterase (BChE) | Butyrylcholinesterase (BuChE) | Butyrylcholinesterase (EqBuChE) | Carboxylic ester hydrolase | butyrylcholinesterase precursor
Type:
Protein
Mol. Mass.:
68842.83
Organism:
Equus caballus (Horse)
Description:
Q9N1N9
Residue:
602
Sequence:
MQSWGTIICIRILLRFLLLWVLIGNSHTEEDIIITTKNGKVRGMNLPVLGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSNIWNATKYANSCYQNTDQSFPGFLGSEMWNPNTELSEDCLYLNVWIPAPKPKNATVMIWIYGGGFQTGTSSLPVYDGKFLARVERVIVVSMNYRVGALGFLALSENPEAPGNMGLFDQQLALQWVQKNIAAFGGNPRSVTLFGESAGAASVSLHLLSPRSQPLFTRAILQSGSSNAPWAVTSLYEARNRTLTLAKRMGCSRDNETEMIKCLRDKDPQEILLNEVFVVPYDTLLSVNFGPTVDGDFLTDMPDTLLQLGQFKRTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPRVSEFGRESILFHYMDWLDDQRAENYREALDDVVGDYNIICPALEFTKKFSELGNDAFFYYFEHRSTKLPWPEWMGVMHGYEIEFVFGLPLERRVNYTKAEEILSRSIMKRWANFAKYGNPNGTQSNSTRWPVFKSTEQKYLTLNTESPKVYTKLRAQQCRFWTLFFPKVLELTGNIDEAEREWKAGFHRWNNYMMDWKNQFNDYTSKKESCSDF
  
Inhibitor
Name:
BDBM50154663
Synonyms:
4N-(3,5-dichlorophenyl)-4N-methyl-1-(4-{4-[3,5-dichloro(methyl)anilino]-1-pyridiniumylmethyl}benzyl)-4-pyridiniumamine; bromide | CHEMBL187601
Type:
Small organic molecule
Emp. Form.:
C32H28Cl4N4
Mol. Mass.:
610.402
SMILES:
C[N+](c1cc(Cl)cc(Cl)c1)=c1ccn(Cc2ccc(Cn3ccc(cc3)=[N+](C)c3cc(Cl)cc(Cl)c3)cc2)cc1 |(-6.66,2.21,;-6.68,.67,;-8.01,-.08,;-9.32,.72,;-10.65,-.03,;-11.97,.74,;-10.68,-1.57,;-9.37,-2.35,;-9.37,-3.89,;-8.04,-1.6,;-5.35,-.12,;-5.39,-1.67,;-4.06,-2.46,;-2.7,-1.71,;-1.93,-3.05,;-.39,-3.05,;.38,-4.37,;1.93,-4.37,;2.7,-3.04,;4.24,-3.04,;4.99,-1.71,;3.66,-.97,;3.66,.58,;4.99,1.37,;6.32,.6,;6.32,-.94,;4.99,2.89,;3.63,3.67,;6.32,3.69,;6.3,5.21,;7.63,5.98,;7.63,7.51,;8.99,5.23,;8.99,3.69,;10.32,2.91,;7.65,2.89,;1.93,-1.71,;.38,-1.71,;-2.68,-.17,;-4.01,.62,)|
Structure:
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