Covpdb









Ligand
Ligand Name:   Ganstigmine
Ligand Type:   non-polymer
Ligand ID:   COVPDB877 PubChem:   9823294
Synonym(s):  
  •   unii-qrr9sv89xi
  • qrr9sv89xi
  • 457075-21-7
  • ganstigmine [inn]
  • 2-ethylphenylgeneserine oxazine
  • chembl121810
  • bdbm10970
  • dtxsid30196607
  • db06525
  • q27287464
  • (2-ethylphenyl)carbamic acid (4as,9as)-2,3,4,4a,9,9a-hexahydro-2,4a,9-trimethyl-1,2-oxazino[6,5-b]indole-6-yl ester
  • (4as,9as)-2,4a,9-trimethyl-2h,3h,4h,4ah,9h,9ah-indolo[3,2-e][1,2]oxazin-6-yl n-(2-ethylphenyl)carbamate
  • [(4as,9as)-2,4a,9-trimethyl-4,9a-dihydro-3h-oxazino[6,5-b]indol-6-yl] n-(2-ethylphenyl)carbamate
show 12 synonym(s)
DrugBank:   DB06525 ChEMBL:   CHEMBL121810
Canonical SMILES:   CCc1ccccc1NC(=O)Oc(c2)ccc(c2[C@@]34C)N(C)[C@H]3ON(C)CC4
Standard InChI:   InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1
Molecular Formula:   C22H27N3O3 Mol. Weight:   381.20523 logP:   4.1606
HBD:   1 HBA:   5
#Rotatable Bonds:   3 TPSA:   54.04

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica (Pacific electric ray) (Torpedo californica) 2BAG GSG IC50 : 5120 nM BindingDB SHOW