Ligand |
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| Ligand Name: 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose | ||
| HET ID: TMX | PubChem: 7788282 | |
| DrugBank: - | ChEMBL: CHEMBL1236336 | |
| Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)[N+](C)(C)C | ||
| Standard InChI: InChI=1S/C9H20NO5/c1-10(2,3)6-8(13)7(12)5(4-11)15-9(6)14/h5-9,11-14H,4H2,1-3H3/q+1/t5-,6-,7-,8-,9-/m1/s1 | ||
| Molecular Formula: C9H20NO5+ | Mol. Weight: 222.2588 | Heavy Atoms: 15 |
| Charge: 1 | Is Chiral: True | logP: -2.5075 |
| HBD: 4 | HBA: 5 | TPSA: 90.15 |
| #Bonds: 20 | #Rotatable Bonds: 2 | Shape Complexity: 1.0 |
| Stereocomplexity: 0.5555556 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 2714 nM |
| Binding MOAD | Ki : 2714 nM |