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Target
Acetylcholinesterase
Ligand
BDBM50022775
Substrate
n/a
Meas. Tech.
ChEMBL_1438379 (CHEMBL3383054)
IC50
28300±n/a nM
Citation
 Khan, I; Ibrar, A; Zaib, S; Ahmad, S; Furtmann, N; Hameed, S; Simpson, J; Bajorath, J; Iqbal, J Active compounds from a diverse library of triazolothiadiazole and triazolothiadiazine scaffolds: synthesis, crystal structure determination, cytotoxicity, cholinesterase inhibitory activity, and binding mode analysis. Bioorg Med Chem 22:6163-73 (2014) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_ELEEL | Acetylcholinesterase (AChE) | Acetylcholinesterase (EeAChE) | ache
Type:
Enzyme
Mol. Mass.:
71812.79
Organism:
Electrophorus electricus (Electric eel)
Description:
n/a
Residue:
633
Sequence:
MKILDALLFPVIFIMFFIHLSIAQTDPELTIMTRLGQVQGTRLPVPDRSHVIAFLGIPFAEPPLGKMRFKPPEPKKPWNDVFDARDYPSACYQYVDTSYPGFSGTEMWNPNRMMSEDCLYLNVWVPATPRPHNLTVMVWIYGGGFYSGSSSLDVYDGRYLAHSEKVVVVSMNYRVSAFGFLALNGSAEAPGNVGLLDQRLALQWVQDNIHFFGGNPKQVTIFGESAGAASVGMHLLSPDSRPKFTRAILQSGVPNGPWRTVSFDEARRRAIKLGRLVGCPDGNDTDLIDCLRSKQPQDLIDQEWLVLPFSGLFRFSFVPVIDGVVFPDTPEAMLNSGNFKDTQILLGVNQNEGSYFLIYGAPGFSKDNESLITREDFLQGVKMSVPHANEIGLEAVILQYTDWMDEDNPIKNREAMDDIVGDHNVVCPLQHFAKMYAQYSILQGQTGTASQGNLGWGNSGSASNSGNSQVSVYLYMFDHRASNLVWPEWMGVIHGYEIEFVFGLPLEKRLNYTLEEEKLSRRMMKYWANFARTGNPNINVDGSIDSRRRWPVFTSTEQKHVGLNTDSLKVHKGLKSQFCALWNRFLPRLLNVTENIDDAERQWKAEFHRWSSYMMHWKNQFDHYSKQERCTNL
  
Inhibitor
Name:
BDBM50022775
Synonyms:
(m-Hydroxyphenyl)trimethylammonium dimethylcarbamate | 3-Trimethylammoniumphenyl N,N-dimethylcarbamate | 3-[(dimethylcarbamoyl)oxy]-N,N,N-trimethylanilinium | CHEMBL211471 | CHEMBL278020 | Eustigmin | Eustigmine | NEOSTIGMINE | Neostigmine (2) | Prostigmine | Vagostigmine | m-Trimethylammoniumphenyldimethylcarbamate
Type:
Small organic molecule
Emp. Form.:
C12H19N2O2
Mol. Mass.:
223.2909
SMILES:
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
Structure:
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