Ligand |
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| Ligand Name: (4S)-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-5-phenoxypentanoic acid | ||
| HET ID: QL4 | PubChem: 154701102 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: OC(=O)CC[C@@H](COc1ccccc1)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O | ||
| Standard InChI: InChI=1S/C19H23N2O8P/c1-13-19(24)17(14(9-20-13)11-29-30(25,26)27)10-21-15(7-8-18(22)23)12-28-16-5-3-2-4-6-16/h2-6,9-10,15,24H,7-8,11-12H2,1H3,(H,22,23)(H2,25,26,27)/b21-10+/t15-/m0/s1 | ||
| Molecular Formula: C19H23N2O8P | Mol. Weight: 438.3683 | Heavy Atoms: 30 |
| Charge: 0 | Is Chiral: True | logP: 2.4362 |
| HBD: 4 | HBA: 10 | TPSA: 168.58 |
| #Bonds: 32 | #Rotatable Bonds: 11 | Shape Complexity: 0.31578946 |
| Stereocomplexity: 0.05263158 | Ligand Type: Small Molecule | |
Binding Affinity |
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