Ligand |
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| Ligand Name: (3S)-3-(benzylsulfanyl)-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid | ||
| Canonical SMILES: OB1Oc2c(C[C@H]1SCc1ccccc1)cccc2C(O)=O | ||
| Standard InChI: InChI=1S/C16H15BO4S/c18-16(19)13-8-4-7-12-9-14(17(20)21-15(12)13)22-10-11-5-2-1-3-6-11/h1-8,14,20H,9-10H2,(H,18,19)/t14-/m1/s1 | ||
| HET Code: KL8 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H15BO4S | Mol. Weight: 314.0784 | logP: 2.6414 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 66.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 14.47 | - | Boronic Acid |  |
Binding Affinity |
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