Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50029932
Substrate
n/a
Meas. Tech.
ChEMBL_1627944 (CHEMBL3870529)
IC50
414±n/a nM
Citation
 Wang, ZM; Cai, P; Liu, QH; Xu, DQ; Yang, XL; Wu, JJ; Kong, LY; Wang, XB Rational modification of donepezil as multifunctional acetylcholinesterase inhibitors for the treatment of Alzheimer's disease. Eur J Med Chem 123:282-297 (2016) [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:
BDBM50029932
Synonyms:
5,6-Dimethoxy-2-[1-(3-nitro-benzyl)-piperidin-4-ylmethyl]-indan-1-one; hydrochloride | CHEMBL435071 | CHEMBL557839
Type:
Small organic molecule
Emp. Form.:
C24H28N2O5
Mol. Mass.:
424.4895
SMILES:
COc1cc2CC(CC3CCN(Cc4cccc(c4)[N+]([O-])=O)CC3)C(=O)c2cc1OC
Structure:
Search PDB for entries with ligand similarity: