Ligand |
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| Ligand Name: P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE | ||
| HET ID: GTA | PubChem: 5288477, 446336, 135415790 | |
| DrugBank: DB01649 | ChEMBL: CHEMBL1233139 | |
| Canonical SMILES: Nc1[nH]c(=O)c2c(n1)n(c[n+]2C)[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)n1cnc2c1ncnc2N)O)O)O | ||
| Standard InChI: InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | ||
| Molecular Formula: C21H30N10O17P3+ | Mol. Weight: 787.441 | Heavy Atoms: 51 |
| Charge: 1 | Is Chiral: True | logP: -2.6782 |
| HBD: 10 | HBA: 25 | TPSA: 427.83 |
| #Bonds: 65 | #Rotatable Bonds: 12 | Shape Complexity: 0.52380955 |
| Stereocomplexity: 0.52380955 | Ligand Type: Small Molecule | |
Binding Affinity |
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