Ligand |
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| Ligand Name: N‐(4‐(3‐Bromo‐4,5‐dihydroisoxazol‐5‐yl)phenyl)acetamide | ||
| Canonical SMILES: CC(=O)Nc1ccc(cc1)[C@H]2CC(Br)=NO2 | ||
| Standard InChI: InChI=1S/C11H11BrN2O2/c1-7(15)13-9-4-2-8(3-5-9)10-6-11(12)14-16-10/h2-5,10H,6H2,1H3,(H,13,15)/t10-/m1/s1 | ||
| HET Code: D8N | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H11BrN2O2 | Mol. Weight: 282.0004 | logP: 2.8148 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 50.69 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 151 | A | 28.92 | 8.45 | Imidoyl Halide |  |
Binding Affinity |
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