Ligand |
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| Ligand Name: 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | ||
| HET ID: VPG | PubChem: 153012209 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc2c1nc(Cl)nc2NCc1ccccc1Cl)COCP(=O)(O)O | ||
| Standard InChI: InChI=1S/C18H20Cl2N5O7P/c19-11-4-2-1-3-9(11)5-21-15-10-6-22-25(16(10)24-18(20)23-15)17-14(27)13(26)12(32-17)7-31-8-33(28,29)30/h1-4,6,12-14,17,26-27H,5,7-8H2,(H,21,23,24)(H2,28,29,30)/t12-,13-,14-,17-/m1/s1 | ||
| Molecular Formula: C18H20Cl2N5O7P | Mol. Weight: 520.26044 | Heavy Atoms: 33 |
| Charge: 0 | Is Chiral: True | logP: 1.5892 |
| HBD: 5 | HBA: 12 | TPSA: 181.89 |
| #Bonds: 40 | #Rotatable Bonds: 8 | Shape Complexity: 0.3888889 |
| Stereocomplexity: 0.22222222 | Ligand Type: Small Molecule | |
Binding Affinity |
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