Ligand |
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| Ligand Name: N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide | ||
| 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)CC(C)C | ||
| Standard InChI: InChI=1S/C21H37BN4O8/c1-12(2)11-16(22(32)33)25-20(30)15-7-6-10-26(15)21(31)14(4)24-19(29)13(3)23-17(27)8-9-18(28)34-5/h12-16,32-33H,6-11H2,1-5H3,(H,23,27)(H,24,29)(H,25,30)/t13-,14-,15-,16-/m0/s1 | ||
| HET Code: BLE | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H37BN4O8 | Mol. Weight: 484.27045 | logP: -1.5171 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 12 | TPSA: 174.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 11.45 | - | Boronic Acid |  |
Binding Affinity |
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