Ligand |
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| Ligand Name: (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid | ||
| Canonical SMILES: OC(=O)C(=O)\C=C\C=C\c1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+ | ||
| HET Code: J6S | PubChem: 138857406 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H9NO5 | Mol. Weight: 247.04807 | logP: 1.8179 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 97.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 122 | A | 5.38 | 6.93 | Ketone |  |
Binding Affinity |
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