Reaction Details Report a problem with these data
Target
Carboxylic ester hydrolase
Ligand
BDBM50342857
Substrate
n/a
Meas. Tech.
ChEMBL_745139 (CHEMBL1772318)
IC50
190±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:
BDBM50342857
Synonyms:
1,1'-[1,3-Phenylenebis(methylene)]bis[4-(3,4-dihydroisoquinolin-2(1H)-yl)pyridinium]bromide | CHEMBL1771367
Type:
Small organic molecule
Emp. Form.:
C36H36N4
Mol. Mass.:
524.6967
SMILES:
C(c1cccc(Cn2ccc(cc2)=[N+]2CCc3ccccc3C2)c1)n1ccc(cc1)=[N+]1CCc2ccccc2C1 |(7.52,-12.55,;8.85,-11.79,;8.85,-10.24,;10.18,-9.47,;11.52,-10.23,;11.52,-11.79,;12.86,-12.55,;14.19,-11.78,;15.52,-12.55,;16.85,-11.78,;16.85,-10.24,;15.51,-9.47,;14.18,-10.25,;18.18,-9.46,;18.18,-7.93,;19.51,-7.16,;20.85,-7.93,;22.18,-7.16,;23.52,-7.93,;23.51,-9.48,;22.18,-10.24,;20.85,-9.48,;19.51,-10.24,;10.19,-12.56,;6.19,-11.78,;6.2,-10.24,;4.86,-9.47,;3.53,-10.24,;3.53,-11.79,;4.86,-12.55,;2.19,-9.48,;2.19,-7.94,;.86,-7.17,;-.47,-7.94,;-1.81,-7.17,;-3.14,-7.94,;-3.14,-9.49,;-1.81,-10.26,;-.48,-9.49,;.86,-10.25,)|
Structure:
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