Ligand |
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| Ligand Name: ML175 | ||
| Canonical SMILES: O=[N+]([O-])c1ccc(cc1)N(C(=O)CCl)CCCNC(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22) | ||
| HET Code: MLX | PubChem: 4257368 | |
| DrugBank: - | ChEMBL: CHEMBL1502738 | |
| Molecular Formula: C13H13ClF3N3O4 | Mol. Weight: 367.05466 | logP: 2.2352 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 7 | TPSA: 92.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 32 | A | 13.22 | 12.67 | Halomethyl Carbonyl |  |
Binding Affinity |
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- |