Ligand |
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| Ligand Name: METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID | ||
| Canonical SMILES: COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H](B(O)O)C(C)C | ||
| Standard InChI: InChI=1S/C20H35BN4O8/c1-11(2)17(21(31)32)24-19(29)14-7-6-10-25(14)20(30)13(4)23-18(28)12(3)22-15(26)8-9-16(27)33-5/h11-14,17,31-32H,6-10H2,1-5H3,(H,22,26)(H,23,28)(H,24,29)/t12-,13-,14-,17-/m0/s1 | ||
| HET Code: B2V | PubChem: 10344639 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H35BN4O8 | Mol. Weight: 470.2548 | logP: -1.9072 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 11 | TPSA: 174.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 11.65 | - | Boronic Acid |  |
Binding Affinity |
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