Ligand |
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| Ligand Name: Val-BoroPro | ||
| Canonical SMILES: CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O | ||
| Standard InChI: InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1 | ||
| HET Code: GK2 | PubChem: 9942554 | |
| DrugBank: - | ChEMBL: CHEMBL305170 | |
| Molecular Formula: C9H19BN2O3 | Mol. Weight: 214.14888 | logP: -1.0273 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 86.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 755 | A | 22.39 | - | Boronic Acid |  |
Binding Affinity |
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