Ligand |
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| Ligand Name: Rupintrivir | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccc(F)cc2)CC(=O)[C@H](C(C)C)NC(=O)c3noc(C)c3 | ||
| Standard InChI: InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1 | ||
| HET Code: AG7 | PubChem: 6440352 | |
| DrugBank: DB05102 | ChEMBL: CHEMBL20210 | |
| Molecular Formula: C31H39FN4O7 | Mol. Weight: 598.2803 | logP: 2.82492 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 15 | TPSA: 156.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 20.32 | 15.2 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 2060 nM |