Ligand

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Ligand Name:   (4aS,6R,8aS)-3-methoxy-11-(3-piperidin-1-ylpropyl)-5,6,9,10,11,12-hexahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-ol
HET ID:   G3X PubChem:   9887137
DrugBank:   - ChEMBL:   CHEMBL569978
Canonical SMILES:   COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CCN(C2)CCCN1CCCCC1
Standard InChI:   InChI=1S/C24H34N2O3/c1-28-20-7-6-18-17-26(14-5-13-25-11-3-2-4-12-25)15-10-24-9-8-19(27)16-21(24)29-23(20)22(18)24/h6-9,19,21,27H,2-5,10-17H2,1H3/t19-,21-,24-/m0/s1
Molecular Formula:   C24H34N2O3 Mol. Weight:   398.53836 Heavy Atoms:   29
Charge:   0 Is Chiral:   True logP:   2.9723
HBD:   1 HBA:   5 TPSA:   45.17
#Bonds:   35 #Rotatable Bonds:   5 Shape Complexity:   0.6666667
Stereocomplexity:   0.125
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica 3I6M IC50 : 350.0 nM PDBBind SHOW