Ligand |
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| Ligand Name: CT319 | ||
| Canonical SMILES: c1ccccc1[C@H](C)NC(=O)c2cc([N+]([O-])=O)cc(c2)C(F)(F)F | ||
| Standard InChI: InChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m0/s1 | ||
| HET Code: 0T4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H13F3N2O3 | Mol. Weight: 338.08783 | logP: 4.1046 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 72.24 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Addition to a Double Bond | CYS 387 | A | 27.04 | 12.03 | Nitroarene |  |
Binding Affinity |
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