Ligand |
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| Ligand Name: WL-001 | ||
| Canonical SMILES: SC[C@@H](C)C(=O)N[C@H](B(O)O)c1ccc(F)cc1 | ||
| Standard InChI: InChI=1S/C11H15BFNO3S/c1-7(6-18)11(15)14-10(12(16)17)8-2-4-9(13)5-3-8/h2-5,7,10,16-18H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1 | ||
| HET Code: BHU | PubChem: 138753149 | |
| DrugBank: - | ChEMBL: CHEMBL4453017 | |
| Molecular Formula: C11H15BFNO3S | Mol. Weight: 271.08496 | logP: 0.5609 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | D | 11.59 | - | Boronic Acid |  |
Binding Affinity |
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- |