Ligand

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Ligand Name:   [(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
HET ID:   V11 PubChem:   53245678
DrugBank:   - ChEMBL:   CHEMBL1947058
Canonical SMILES:   O[C@H](c1ccccc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1ccccc1
Standard InChI:   InChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20+,21-/m0/s1
Molecular Formula:   C22H25NO3 Mol. Weight:   351.4388 Heavy Atoms:   26
Charge:   0 Is Chiral:   True logP:   3.5103
HBD:   1 HBA:   4 TPSA:   49.77
#Bonds:   33 #Rotatable Bonds:   6 Shape Complexity:   0.4090909
Stereocomplexity:   0.18181819
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2Y56 Kd : 310.0 nM PDBBind SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2Y56 Ki : 100.0 nM BindingDB SHOW