Ligand |
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| Ligand Name: METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE 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](C)B(O)O | ||
| Standard InChI: InChI=1S/C18H31BN4O8/c1-10(20-14(24)7-8-15(25)31-4)16(26)21-11(2)18(28)23-9-5-6-13(23)17(27)22-12(3)19(29)30/h10-13,29-30H,5-9H2,1-4H3,(H,20,24)(H,21,26)(H,22,27)/t10-,11-,12-,13-/m0/s1 | ||
| HET Code: B2A | PubChem: 74765856 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H31BN4O8 | Mol. Weight: 442.22348 | logP: -2.5433 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 10 | TPSA: 174.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 10.17 | - | Boronic Acid |  |
Binding Affinity |
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