Ligand |
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| Ligand Name: (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid | ||
| HET ID: 76U | PubChem: 124222740 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: FC[C@@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O | ||
| Standard InChI: InChI=1S/C13H20FN2O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1 | ||
| Molecular Formula: C13H20FN2O7P | Mol. Weight: 366.27927 | Heavy Atoms: 24 |
| Charge: 0 | Is Chiral: True | logP: 1.3883 |
| HBD: 5 | HBA: 9 | TPSA: 159.02 |
| #Bonds: 25 | #Rotatable Bonds: 10 | Shape Complexity: 0.53846157 |
| Stereocomplexity: 0.07692308 | Ligand Type: Small Molecule | |
Binding Affinity |
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