Ligand |
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| Ligand Name: KANAMYCIN A | ||
| HET ID: KAN | PubChem: 6032 | |
| DrugBank: DB01172 | ChEMBL: CHEMBL1384 | |
| Canonical SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O | ||
| Standard InChI: InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 | ||
| Molecular Formula: C18H36N4O11 | Mol. Weight: 484.49863 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: -4.4902 |
| HBD: 11 | HBA: 15 | TPSA: 282.61 |
| #Bonds: 50 | #Rotatable Bonds: 6 | Shape Complexity: 1.0 |
| Stereocomplexity: 0.8333333 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 42000 nM |