Ligand

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Ligand Name:   (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE
HET ID:   BS2 PubChem:   49866724
DrugBank:   - ChEMBL:   CHEMBL1231472
Canonical SMILES:   c1ccc(cc1)C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2c1cccc2
Standard InChI:   InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/p+1/t24-,25+,26+
Molecular Formula:   C29H32NO+ Mol. Weight:   410.57047 Heavy Atoms:   31
Charge:   1 Is Chiral:   True logP:   6.2389
HBD:   1 HBA:   1 TPSA:   13.67
#Bonds:   40 #Rotatable Bonds:   4 Shape Complexity:   0.37931034
Stereocomplexity:   0.13793103
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 2W8G Ki : 1000.0 nM PDBBind SHOW