Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50135153
Substrate
n/a
Meas. Tech.
ChEMBL_27799 (CHEMBL636509)
Ki
4100±n/a nM
Citation
 Zaheer-Ul-Haq, ZU; Wellenzohn, B; Liedl, KR; Rode, BM Molecular docking studies of natural cholinesterase-inhibiting steroidal alkaloids from Sarcococca saligna. J Med Chem 46:5087-90 (2003) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
3.1.1.7 | ACES_TETCF | Acetylcholinesterase (AChE) | Acetylcholinesterase precursor | ache
Type:
n/a
Mol. Mass.:
65900.74
Organism:
Tetronarce californica (Pacific electric ray) (Torpedo californica)
Description:
P04058
Residue:
586
Sequence:
MNLLVTSSLGVLLHLVVLCQADDHSELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNATACDGELSSSGTSSSKGIIFYVLFSILYLIF
  
Inhibitor
Name:
BDBM50135153
Synonyms:
(E)-3,4-Dimethyl-pent-2-enoic acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-methyl-amide | 3,4-Dimethyl-pent-2-enoic acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-dimethylamino-ethyl)-10-methyl-13-(S)-methyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl]-methyl-amide | CHEMBL344593
Type:
Small organic molecule
Emp. Form.:
C31H54N2O
Mol. Mass.:
470.7733
SMILES:
CC(C)C(\C)=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@H]23)C1
Structure:
Search PDB for entries with ligand similarity: