Ligand |
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| Ligand Name: 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide | ||
| HET ID: UHB | PubChem: 9871899 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O=C(Nc1cccc2c1CNC2=O)CN1CCN(CC1)C(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | ||
| Standard InChI: InChI=1S/C24H27N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28)/t17-,18+,19-,24+/m0/s1 | ||
| Molecular Formula: C24H27N9O6 | Mol. Weight: 537.5279 | Heavy Atoms: 39 |
| Charge: 0 | Is Chiral: True | logP: -1.0872 |
| HBD: 5 | HBA: 15 | TPSA: 201.06 |
| #Bonds: 48 | #Rotatable Bonds: 7 | Shape Complexity: 0.41666666 |
| Stereocomplexity: 0.16666667 | Ligand Type: Small Molecule | |
Binding Affinity |
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