Ligand |
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| Ligand Name: MG132 | ||
| Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 | ||
| Standard InChI: InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 | ||
| HET Code: ALD | PubChem: 462382 | |
| DrugBank: - | ChEMBL: CHEMBL64925 | |
| Molecular Formula: C26H41N3O5 | Mol. Weight: 475.30463 | logP: 3.5882 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 14 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | THR 1 | N | 27.08 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 270 nM |