Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50159737
Substrate
n/a
Meas. Tech.
ChEMBL_306170 (CHEMBL830965)
IC50
>54000±n/a nM
Citation
 Feng, S; Xia, Y; Han, D; Zheng, C; He, X; Tang, X; Bai, D Synthesis and acetylcholinesterase inhibition of derivatives of huperzine B. Bioorg Med Chem Lett 15:523-6 (2005) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_RAT | Acetylcholinesterase (AChE) | Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) | Acetylcholinesterase precursor | Acetylcholinesterase, AChE | Ache
Type:
Enzyme
Mol. Mass.:
68193.62
Organism:
Rattus norvegicus (rat)
Description:
P37136
Residue:
614
Sequence:
MRPPWYPLHTPSLASPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGILDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLIWIYGGGFYSGASSLDVYDGRFLAQVEGTVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELISCLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPDALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPAHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTVEERIFAQRLMQYWTNFARTGDPNDPRDSKSPRWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL
  
Inhibitor
Name:
BDBM50159737
Synonyms:
14-(2-benzylanilinoethyl)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,16-trien-5-one | CHEMBL362433
Type:
Small organic molecule
Emp. Form.:
C31H35N3O
Mol. Mass.:
465.6291
SMILES:
CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3CCN(Cc1ccccc1)c1ccccc1 |wU:12.21,3.3,wD:14.17,t:1,TLB:6:5:14:2.1.13,(-1.5,6.05,;-2.55,4.91,;-3.77,3.78,;-3.81,2.4,;-2.01,2.26,;-.93,2.87,;.61,3.06,;1.5,1.84,;3.04,2.03,;.87,.44,;-.67,.27,;-1.57,1.49,;-3.07,1.65,;-1.68,4.04,;-4.26,.9,;-3.58,-.73,;-3.88,-1.9,;-2.71,-.9,;-3.32,.44,;-2.01,-.38,;-1.28,-1.74,;.24,-1.81,;1.08,-.5,;2.62,-.5,;3.38,-1.83,;4.91,-1.83,;5.69,-.5,;4.91,.83,;3.37,.83,;.97,-3.17,;.15,-4.48,;.85,-5.84,;2.4,-5.91,;3.23,-4.59,;2.5,-3.24,)|
Structure:
Search PDB for entries with ligand similarity: