Ligand |
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| Ligand Name: ME_096 | ||
| Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCc1cn(CB(O)OP(O)(O)=O)nn1 | ||
| Standard InChI: InChI=1S/C11H16BN4O7PS/c1-9-2-4-11(5-3-9)25(21,22)13-6-10-7-16(15-14-10)8-12(17)23-24(18,19)20/h2-5,7,13,17H,6,8H2,1H3,(H2,18,19,20) | ||
| HET Code: PKV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H16BN4O7PS | Mol. Weight: 390.05704 | logP: -0.80598 |
| HBD: 4 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 163.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.6 | - | Boronic Acid |  |
Binding Affinity |
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