Reaction Details Report a problem with these data
Target
Acetylcholinesterase
Ligand
BDBM50014107
Substrate
n/a
Meas. Tech.
ChEMBL_29849 (CHEMBL641238)
IC50
1698.24±n/a nM
Citation
 So, SS; Karplus, M Three-dimensional quantitative structure-activity relationships from molecular similarity matrices and genetic neural networks. 2. Applications. J Med Chem 40:4360-71 (1998) [PubMed]  Article 
Target
Name:
Acetylcholinesterase
Synonyms:
ACES_HUMAN | ACHE | Acetylcholinesterase (AChE) | Acetylcholinesterase (human AChE)
Type:
Enzyme
Mol. Mass.:
67792.70
Organism:
Homo sapiens (Human)
Description:
P22303
Residue:
614
Sequence:
MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL
  
Inhibitor
Name:
BDBM50014107
Synonyms:
(-)-(4-Methoxy-phenyl)-carbamic acid 1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro-pyrrolo[2,3-b]indol-5-yl ester | 1,3alpha,8-trimethyl-1,2,3,3alpha,8,8alpha-hexahydropyrrolo[2,3-b]indol-5-yl-4-methoxypheylcarbamate | CHEMBL74950
Type:
Small organic molecule
Emp. Form.:
C21H25N3O3
Mol. Mass.:
367.4415
SMILES:
COc1ccc(NC(=O)Oc2ccc3N(C)[C@H]4N(C)CC[C@@]4(C)c3c2)cc1
Structure:
Search PDB for entries with ligand similarity: