Ligand |
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| Ligand Name: [3-(1-aminoisoquinolin-6-yl)phenyl]boronic acid | ||
| Canonical SMILES: OB(O)c1cccc(c1)-c(c2)ccc(c23)c(N)ncc3 | ||
| Standard InChI: InChI=1S/C15H13BN2O2/c17-15-14-5-4-11(8-12(14)6-7-18-15)10-2-1-3-13(9-10)16(19)20/h1-9,19-20H,(H2,17,18) | ||
| HET Code: CWV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H13BN2O2 | Mol. Weight: 264.107 | logP: 1.1638 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 79.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | B | 25.35 | - | Boronic Acid |  |
Binding Affinity |
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