Ligand |
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| Ligand Name: (2-{[4-(isoquinoline-5-sulfonyl)-1,4-diazepan-1-yl]methyl}phenyl)boronic acid | ||
| Canonical SMILES: OB(O)c1ccccc1CN1CCCN(CC1)S(=O)(=O)c1cccc2cnccc12 | ||
| Standard InChI: InChI=1S/C21H24BN3O4S/c26-22(27)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)30(28,29)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-27H,4,11-14,16H2 | ||
| HET Code: BVZ | PubChem: 134159758 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H24BN3O4S | Mol. Weight: 425.15805 | logP: 0.8112 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 93.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | GLU 127 | A | 60.86 | 7.35 | Boronic Acid |  |
Binding Affinity |
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