Ligand |
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| Ligand Name: 4-(guanidinomethyl)-phenylboronic acid | ||
| Canonical SMILES: NC(=[NH2+])NCc1ccc(cc1)B(O)O | ||
| Standard InChI: InChI=1S/C8H12BN3O2/c10-8(11)12-5-6-1-3-7(4-2-6)9(13)14/h1-4,13-14H,5H2,(H4,10,11,12)/p+1 | ||
| HET Code: HDB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H13BN3O2+ | Mol. Weight: 194.10953 | logP: -3.4702 |
| HBD: 5 | HBA: 2 | |
| #Rotatable Bonds: 3 | TPSA: 104.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 19.88 | - | Boronic Acid |  |
Binding Affinity |
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