Ligand |
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| Ligand Name: 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE | ||
| HET ID: GTG | PubChem: 121959, 135442196, 5288479 | |
| DrugBank: DB03958 | ChEMBL: CHEMBL1233143 | |
| Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c[n+](c2c1nc(N)[nH]c2=O)C)O)O)O | ||
| Standard InChI: InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | ||
| Molecular Formula: C21H30N10O18P3+ | Mol. Weight: 803.44037 | Heavy Atoms: 52 |
| Charge: 1 | Is Chiral: True | logP: -3.3849 |
| HBD: 11 | HBA: 25 | TPSA: 447.8 |
| #Bonds: 67 | #Rotatable Bonds: 12 | Shape Complexity: 0.52380955 |
| Stereocomplexity: 0.52380955 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Kd : 470 nM |