Ligand

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Ligand Name:   (3-exo)-8,8-dimethyl-3-(4-{[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]methyl}-1H-1,2,3-triazol-1-yl)-8-azoniabicyclo[3.2.1]octane
HET ID:   0J0 PubChem:   56844257
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Cn1c(=O)cc(c2c1cccc2)OCc1nnn(c1)[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
Standard InChI:   InChI=1S/C22H28N5O2/c1-25-20-7-5-4-6-19(20)21(12-22(25)28)29-14-15-13-26(24-23-15)16-10-17-8-9-18(11-16)27(17,2)3/h4-7,12-13,16-18H,8-11,14H2,1-3H3/q+1/t16-,17-,18+
Molecular Formula:   C22H28N5O2+ Mol. Weight:   394.49002 Heavy Atoms:   29
Charge:   1 Is Chiral:   True logP:   2.6101
HBD:   0 HBA:   6 TPSA:   61.94
#Bonds:   36 #Rotatable Bonds:   4 Shape Complexity:   0.5
Stereocomplexity:   0.13636364
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 4DBM Kd : 24.0 nM PDBBind SHOW
Soluble acetylcholine receptor Q8WSF8 (Q8WSF8_APLCA) Aplysia californica 4DBM Kd : 24.0 nM Binding MOAD SHOW