Ligand |
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| Ligand Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | ||
| HET ID: QDH | PubChem: 130205852 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ncc2c1nc(Cl)cc2N[C@H](c1ccccc1F)C)CO[P@@](=O)(CP(=O)(O)O)O | ||
| Standard InChI: InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1 | ||
| Molecular Formula: C20H24ClFN4O9P2 | Mol. Weight: 580.8249 | Heavy Atoms: 37 |
| Charge: 0 | Is Chiral: True | logP: 2.4263 |
| HBD: 6 | HBA: 13 | TPSA: 216.11 |
| #Bonds: 45 | #Rotatable Bonds: 9 | Shape Complexity: 0.4 |
| Stereocomplexity: 0.3 | Ligand Type: Small Molecule | |
Binding Affinity |
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