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Target
Acetylcholinesterase
Ligand
BDBM50336475
Substrate
n/a
Meas. Tech.
ChEMBL_716890 (CHEMBL1670869)
IC50
5986±n/a nM
Citation
 Gupta, S; Fallarero, A; Järvinen, P; Karlsson, D; Johnson, MS; Vuorela, PM; Mohan, CG Discovery of dual binding site acetylcholinesterase inhibitors identified by pharmacophore modeling and sequential virtual screening techniques. Bioorg Med Chem Lett 21:1105-12 (2011) [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:
BDBM50336475
Synonyms:
(S)-ethyl 5-methyl-2-(3-(4-methylpiperidin-1-yl)propanamido)4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate | CHEMBL1668496
Type:
Small organic molecule
Emp. Form.:
C21H32N2O3S
Mol. Mass.:
392.555
SMILES:
CCOC(=O)c1c(NC(=O)CCN2CCC(C)CC2)sc2CC[C@H](C)Cc12 |r|
Structure:
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