Ligand |
||
 | ||
| Ligand Name: [[(2R,3S,4R,5R)-5-(6-AMINO-3-METHYL-4-OXO-5H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL] PHOSPHONO HYDROGEN PHOSPHATE | ||
| HET ID: MGO | PubChem: 16750126 | |
| DrugBank: - | ChEMBL: CHEMBL1234302 | |
| Canonical SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1c[n+](c2c1cc(N)[nH]c2=O)C | ||
| Standard InChI: InChI=1S/C12H19N4O14P3/c1-15-4-16(5-2-7(13)14-11(19)8(5)15)12-10(18)9(17)6(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,6,9-10,12,17-18H,3H2,1H3,(H6-,13,14,19,20,21,22,23,24,25,26)/p+1/t6-,9-,10-,12-/m1/s1 | ||
| Molecular Formula: C12H20N4O14P3+ | Mol. Weight: 537.22687 | Heavy Atoms: 33 |
| Charge: 1 | Is Chiral: True | logP: -1.72 |
| HBD: 8 | HBA: 16 | TPSA: 306.63 |
| #Bonds: 40 | #Rotatable Bonds: 8 | Shape Complexity: 0.5 |
| Stereocomplexity: 0.5 | Ligand Type: Small Molecule | |
Binding Affinity |
|
| Database Name | Value |
| Binding MOAD | Kd : 9 nM |