Ligand |
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| Ligand Name: (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE | ||
| HET ID: 9CS | PubChem: 439318 | |
| DrugBank: DB13673 | ChEMBL: CHEMBL176 | |
| 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]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O | ||
| Standard InChI: InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 | ||
| Molecular Formula: C18H37N5O10 | Mol. Weight: 483.5139 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: -3.8235 |
| HBD: 11 | HBA: 15 | TPSA: 288.4 |
| #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 : 27000 nM |