Ligand |
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| Ligand Name: [5-(aminomethyl)-1-benzothiophen-2-yl]boronic acid | ||
| Canonical SMILES: OB(O)c(s1)cc(c12)cc(cc2)C[NH3+] | ||
| Standard InChI: InChI=1S/C9H10BNO2S/c11-5-6-1-2-8-7(3-6)4-9(14-8)10(12)13/h1-4,12-13H,5,11H2/p+1 | ||
| HET Code: HD5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H11BNO2S+ | Mol. Weight: 208.0598 | logP: -0.677 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 68.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | B | 12.62 | - | Boronic Acid |  |
Binding Affinity |
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