Ligand |
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| Ligand Name: Papain-like protease peptide inhibitor VIR250 | ||
| Canonical SMILES: COC(=O)\C=C\CNC(=O)CNC(=O)[C@H](CN)NC(=O)[C@H](CCc1nc2ccccc2s1)NC(C)=O | ||
| Standard InChI: InChI=1S/C23H30N6O6S/c1-14(30)27-16(9-10-20-28-15-6-3-4-7-18(15)36-20)23(34)29-17(12-24)22(33)26-13-19(31)25-11-5-8-21(32)35-2/h3-8,16-17H,9-13,24H2,1-2H3,(H,25,31)(H,26,33)(H,27,30)(H,29,34)/b8-5+/t16-,17-/m0/s1 | ||
| HET Code: CEV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H30N6O6S | Mol. Weight: 518.19476 | logP: -0.8613 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 13 | TPSA: 181.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 144 | A | 16.11 | - | Vinyl Carbonyl |  |
Binding Affinity |
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