Ligand |
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| Ligand Name: 2-(2-phosphono-ethyl)-acrylic acid 4-nitro-phenyl ester | ||
| Canonical SMILES: OP(O)(=O)CCC(=C)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C11H12NO7P/c1-8(6-7-20(16,17)18)11(13)19-10-4-2-9(3-5-10)12(14)15/h2-5H,1,6-7H2,(H2,16,17,18) | ||
| HET Code: CYX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H12NO7P | Mol. Weight: 301.03513 | logP: 1.6242 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 126.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 166 | B | 34.17 | 15.09 | Ester |  |
Binding Affinity |
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