Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50020522
Substrate
n/a
Meas. Tech.
ChEMBL_808150 (CHEMBL1960867)
Kd
24000±n/a nM
Citation
 Kalisiak, J; Ralph, EC; Zhang, J; Cashman, JR Amidine-oximes: reactivators for organophosphate exposure. J Med Chem 54:3319-30 (2011) [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:
BDBM50020522
Synonyms:
1-(((4-carbamoylpyridinium-1-yl)methoxy)methyl)-2-((hydroxyimino)methyl)pyridinium chloride | 1-(2-hydroxyimino-methylpyridium)-3-(4-carboamidopyridinium)-2-oxapropane; dichloride(HI-6) | 1-(2-hydroxyiminomethylpyridinium)-3-(4-carbamoylpyridinium)-2-oxa-propane dichloride | 1-(2-hydroxyiminomethylpyridinium)-3-(4-carbamoylpyridinium)-2-oxapropane dichloride | 4-(aminocarbonyl)-1-({[1-chloro-2-[(E)-(hydroxyimino)methyl]pyridinium-1(2H)-yl]methoxy}methyl)pyridinium; chloride | 4-(aminocarbonyl)-1-({[1-chloro-2-[(E)-(hydroxyimino)methyl]pyridinium-1(2H)-yl]methoxy}methyl)pyridinium;chloride | 4-(aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium dichloride | 4-(aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium dichloride (HI-6) | 4-(aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium dichloride[HI-6] | 4-(aminocarbonyl)-1-[({2-[(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium dichloride | 4-carbamoyl-2-((E)-(hydroxyimino)methyl)-1-(((2-((E)-(hydroxyimino)methyl)pyridinium-1-yl)methoxy)methyl)pyridinium chloride | CHEMBL33051
Type:
Small organic molecule
Emp. Form.:
C14H16N4O3
Mol. Mass.:
288.3007
SMILES:
NC(=O)c1cc[n+](COC[n+]2ccccc2CN=O)cc1
Structure:
Search PDB for entries with ligand similarity: