Ligand |
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| Ligand Name: 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide | ||
| Canonical SMILES: c1cccc(c12)ccc(c2)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CC3)CC[C@@]34O)[C@H]4C(=O)N[C@H]5CC(=O)O[C@@H]5O | ||
| Standard InChI: InChI=1S/C28H33N3O7/c1-15(2)22(30-24(33)18-8-7-16-5-3-4-6-17(16)13-18)26(35)31-19-9-11-28(37,12-10-19)23(31)25(34)29-20-14-21(32)38-27(20)36/h3-8,13,15,19-20,22-23,27,36-37H,9-12,14H2,1-2H3,(H,29,34)(H,30,33)/t19?,20-,22-,23-,27-,28?/m0/s1 | ||
| HET Code: WE0 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C28H33N3O7 | Mol. Weight: 523.2319 | logP: 1.2288 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 145.27 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | CYS 285 | A | 27.89 | 11.86 | Gamma-Lactone |  |
Binding Affinity |
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