Ligand |
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| Ligand Name: methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate | ||
| Canonical SMILES: CCCCC/C=C/C/C=C\C/C=C\CCCCC[P@](=O)(F)OC | ||
| Standard InChI: InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7+,11-10-,14-13-/t23-/m1/s1 | ||
| HET Code: 7FA | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H34FO2P | Mol. Weight: 344.22806 | logP: 7.3849 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 15 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | SER 2308 | A | 17.57 | - | Sulfonyl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 6360 nM |