Ligand |
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| Ligand Name: 1,2-epoxy-3-(p-nitrophenoxy)propane | ||
| Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OC[C@H]2CO2 | ||
| Standard InChI: InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2/t9-/m0/s1 | ||
| HET Code: EPN | PubChem: 147858 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H9NO4 | Mol. Weight: 195.05316 | logP: 1.3724 |
| HBD: 0 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 64.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | ASP 25 | A | 43.27 | 4.65 | Epoxide |  |
Binding Affinity |
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