Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50359681
Substrate
n/a
Meas. Tech.
ChEMBL_792141 (CHEMBL1930496)
IC50
66000±n/a nM
Citation
 Heng, S; Tieu, W; Hautmann, S; Kuan, K; Pedersen, DS; Pietsch, M; Gütschow, M; Abell, AD New cholesterol esterase inhibitors based on rhodanine and thiazolidinedione scaffolds. Bioorg Med Chem 19:7453-63 (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:
BDBM50359681
Synonyms:
CHEMBL1929270
Type:
Small organic molecule
Emp. Form.:
C27H31N3O5S
Mol. Mass.:
509.617
SMILES:
CCCc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)c1ccc(C=C2SC(O)=NC2=O)cc1 |r,w:26.26,c:31|
Structure:
Search PDB for entries with ligand similarity: