Ligand |
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| Ligand Name: PG-COV-34 | ||
| Canonical SMILES: c1ccccc1N(C)C(=O)C2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C15H19ClN2O2/c1-17(13-5-3-2-4-6-13)15(20)12-7-9-18(10-8-12)14(19)11-16/h2-6,12H,7-11H2,1H3 | ||
| HET Code: UPJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H19ClN2O2 | Mol. Weight: 294.1135 | logP: 2.1268 |
| HBD: 0 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 40.62 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 25.07 | 13.72 | Halomethyl Carbonyl |  |
Binding Affinity |
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