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 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 24 nM |
| Binding MOAD | Kd : 24 nM |