Ligand |
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| Ligand Name: {4-[(carbamimidoylsulfanyl)methyl]phenyl}boronic acid | ||
| Canonical SMILES: NC(=N)SCc1ccc(cc1)B(O)O | ||
| Standard InChI: InChI=1S/C8H11BN2O2S/c10-8(11)14-5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H3,10,11) | ||
| HET Code: J3T | PubChem: 60126757 | |
| DrugBank: - | ChEMBL: CHEMBL4303420 | |
| Molecular Formula: C8H11BN2O2S | Mol. Weight: 210.06343 | logP: -0.50693 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 90.33 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 26.98 | - | Boronic Acid |  |
Binding Affinity |
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