Ligand |
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| Ligand Name: 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | ||
| HET ID: VPD | PubChem: 154585769 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: COC[C@@](P(=O)(O)O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ncc2c1nc(Cl)nc2NC1CCCC1)CO | ||
| Standard InChI: InChI=1S/C19H29ClN5O9P/c1-32-9-19(8-26,35(29,30)31)33-7-12-13(27)14(28)17(34-12)25-16-11(6-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h6,10,12-14,17,26-28H,2-5,7-9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19-/m1/s1 | ||
| Molecular Formula: C19H29ClN5O9P | Mol. Weight: 537.8884 | Heavy Atoms: 35 |
| Charge: 0 | Is Chiral: True | logP: 0.0557 |
| HBD: 6 | HBA: 14 | TPSA: 211.35 |
| #Bonds: 42 | #Rotatable Bonds: 10 | Shape Complexity: 0.7368421 |
| Stereocomplexity: 0.2631579 | Ligand Type: Small Molecule | |
Binding Affinity |
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