Ligand |
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| Ligand Name: (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | ||
| HET ID: SIS | PubChem: 36119 | |
| DrugBank: DB12604 | ChEMBL: CHEMBL221886 | |
| Canonical SMILES: NCC1=CC[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/C19H37N5O7/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/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 | ||
| Molecular Formula: C19H37N5O7 | Mol. Weight: 447.52637 | Heavy Atoms: 31 |
| Charge: 0 | Is Chiral: True | logP: -0.6594 |
| HBD: 8 | HBA: 12 | TPSA: 213.72 |
| #Bonds: 43 | #Rotatable Bonds: 6 | Shape Complexity: 0.8947368 |
| Stereocomplexity: 0.57894737 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | Kd : 160 nM |