Ligand |
||
 | ||
| Ligand Name: 2-[(2~{S},6~{R})-2,6-dimethylpiperidin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one | ||
| Canonical SMILES: C[C@H]1CCC[C@@H](C)N1c1nc(=O)c2cc(cc([N+]([O-])=O)c2o1)C(F)(F)F | ||
| Standard InChI: InChI=1S/C16H16F3N3O4/c1-8-4-3-5-9(2)21(8)15-20-14(23)11-6-10(16(17,18)19)7-12(22(24)25)13(11)26-15/h6-9H,3-5H2,1-2H3/t8-,9+ | ||
| HET Code: G1H | PubChem: 137349381 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H16F3N3O4 | Mol. Weight: 371.10928 | logP: 3.8823 |
| HBD: 0 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 89.48 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | A | 26.97 | 10.47 | Nitroarene |  |
Binding Affinity |
||
- |