Ligand |
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| Ligand Name: p-nitrophenyl 8-methyl-8-azabicyclo[3.2.1]octyl phenylphosphonate | ||
| Canonical SMILES: CN1[C@H]2CC[C@@H]1C[C@H](C2)O[P@](=O)(Oc1ccc(cc1)[N+]([O-])=O)c1ccccc1 | ||
| Standard InChI: InChI=1S/C20H23N2O5P/c1-21-16-7-8-17(21)14-19(13-16)27-28(25,20-5-3-2-4-6-20)26-18-11-9-15(10-12-18)22(23)24/h2-6,9-12,16-17,19H,7-8,13-14H2,1H3/t16-,17+,19-,28-/m1/s1 | ||
| HET Code: XOP | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H23N2O5P | Mol. Weight: 402.13446 | logP: 4.134 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 81.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Phosphorylation | TYR 37 | L | 36.18 | - | Phosphonate |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Kd : 2300 nM |