Ligand |
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| Ligand Name: N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3-oxo-hexahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(thiophen-2-yl)benzamide | ||
| Canonical SMILES: O=C1CO[C@@H]([C@@H]12)[C@@H](F)CN2C(=O)[C@H](CC(C)C)NC(=O)c3ccc(cc3)-c4cccs4 | ||
| Standard InChI: InChI=1S/C23H25FN2O4S/c1-13(2)10-17(23(29)26-11-16(24)21-20(26)18(27)12-30-21)25-22(28)15-7-5-14(6-8-15)19-4-3-9-31-19/h3-9,13,16-17,20-21H,10-12H2,1-2H3,(H,25,28)/t16-,17-,20+,21+/m0/s1 | ||
| HET Code: HKH | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H25FN2O4S | Mol. Weight: 444.15192 | logP: 3.0764 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 75.71 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 21.93 | 12.67 | Ketone |  |
Binding Affinity |
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