Ligand |
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| Ligand Name: ({5-hydroxy-6-methyl-4-[(E)-[(2,2,2-trifluoroethyl)imino]methyl]pyridin-3-yl}methoxy)phosphonic acid | ||
| Canonical SMILES: Cc1ncc(COP(O)(O)=O)c(\C=N\CC(F)(F)F)c1O | ||
| Standard InChI: InChI=1S/C10H12F3N2O5P/c1-6-9(16)8(3-14-5-10(11,12)13)7(2-15-6)4-20-21(17,18)19/h2-3,16H,4-5H2,1H3,(H2,17,18,19)/b14-3+ | ||
| HET Code: LLF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H12F3N2O5P | Mol. Weight: 328.04358 | logP: 1.68612 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 112.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | LYS 236 | A | 48.03 | 8.04 | Alkyl Halide |  |
Binding Affinity |
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