Ligand |
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| Ligand Name: (2S)-4-methyl-2-[(morpholine-4-carbonyl)amino]-N-[(2S)-1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]pentanamide | ||
| Canonical SMILES: c1ccccc1-c2nc(no2)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)N3CCOCC3 | ||
| Standard InChI: InChI=1S/C23H31N5O5/c1-4-17(19(29)20-26-22(33-27-20)16-8-6-5-7-9-16)24-21(30)18(14-15(2)3)25-23(31)28-10-12-32-13-11-28/h5-9,15,17-18H,4,10-14H2,1-3H3,(H,24,30)(H,25,31)/t17-,18-/m0/s1 | ||
| HET Code: 6KZ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H31N5O5 | Mol. Weight: 457.2325 | logP: 2.2706 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 9 | TPSA: 126.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 150 | A | 20.72 | - | Ketone |  |
Binding Affinity |
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