Ligand |
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| Ligand Name: METHYL ARACHIDONYL FLUOROPHOSPHONATE | ||
| Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@@](=O)(F)OC | ||
| Standard InChI: InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1 | ||
| HET Code: MAY | PubChem: 92536013 | |
| DrugBank: DB02465 | ChEMBL: - | |
| Molecular Formula: C21H36FO2P | Mol. Weight: 370.24368 | logP: 7.9411 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 16 | TPSA: 26.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | SER 77 | A | 9.56 | - | Phosphonohalogenate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 116 nM |