Ligand |
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| Ligand Name: PG-COV-42 | ||
| Canonical SMILES: COc1ccc(cn1)NC(=O)C2CCN(CC2)C(=O)CCl | ||
| Standard InChI: InChI=1S/C14H18ClN3O3/c1-21-12-3-2-11(9-16-12)17-14(20)10-4-6-18(7-5-10)13(19)8-15/h2-3,9-10H,4-8H2,1H3,(H,17,20) | ||
| HET Code: UPD | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H18ClN3O3 | Mol. Weight: 311.10367 | logP: 1.5061 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 71.53 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 145 | A | 23.35 | 14.03 | Halomethyl Carbonyl |  |
Binding Affinity |
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