Ligand |
||
 | ||
| Ligand Name: MS05 | ||
| Canonical SMILES: SC[C@@H](C)C(=O)N[C@H](B(O)O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C12H18BNO3S/c1-9(8-18)12(15)14-11(13(16)17)7-10-5-3-2-4-6-10/h2-6,9,11,16-18H,7-8H2,1H3,(H,14,15)/t9-,11+/m1/s1 | ||
| HET Code: BX6 | PubChem: 138455168 | |
| DrugBank: - | ChEMBL: CHEMBL4454286 | |
| Molecular Formula: C12H18BNO3S | Mol. Weight: 267.11005 | logP: 0.2918 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 6 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 11.02 | - | Boronic Acid |  |
Binding Affinity |
||
- |