Ligand |
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| Ligand Name: Delanzomib | ||
| Canonical SMILES: CC(C)C[C@@H](B(O)O)NC(=O)[C@H]([C@H](C)O)NC(=O)c1cccc(n1)-c2ccccc2 | ||
| Standard InChI: InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18-,19-/m0/s1 | ||
| HET Code: 6V7 | PubChem: 124645820 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H28BN3O5 | Mol. Weight: 413.2122 | logP: 0.7707 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 131.78 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | THR 2 | b | 21.19 | - | Boronic Acid |  |
Binding Affinity |
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