Ligand |
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| Ligand Name: (2R,3R,4R,5R)-2-((1S,2S,3R,4S,6R)-4,6-DIAMINO-3-((2R,3R,6S)-3-AMINO-6-(AMINOMETHYL)-TETRAHYDRO-2H-PYRAN-2-YLOXY)-2-HYDROXYCYCLOHEXYLOXY)-5-METHYL-4-(METHYLAMINO)-TETRAHYDRO-2H-PYRAN-3,5-DIOL | ||
| HET ID: LLL | PubChem: 72396 | |
| DrugBank: DB04729 | ChEMBL: CHEMBL194126 | |
| Canonical SMILES: NC[C@@H]1CC[C@H]([C@H](O1)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)N)N | ||
| Standard InChI: InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 | ||
| Molecular Formula: C19H39N5O7 | Mol. Weight: 449.54227 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: -0.7846 |
| HBD: 8 | HBA: 12 | TPSA: 213.72 |
| #Bonds: 44 | #Rotatable Bonds: 6 | Shape Complexity: 1.0 |
| Stereocomplexity: 0.6315789 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 340 nM |