Ligand |
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| Ligand Name: 4-[[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]methylamino]benzenecarboximidamide | ||
| Canonical SMILES: NC(=N)c1ccc(NC[C@@H]2Cc3ccccc3B(O)O2)cc1 | ||
| Standard InChI: InChI=1S/C16H18BN3O2/c18-16(19)11-5-7-13(8-6-11)20-10-14-9-12-3-1-2-4-15(12)17(21)22-14/h1-8,14,20-21H,9-10H2,(H3,18,19)/t14-/m0/s1 | ||
| HET Code: LH2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H18BN3O2 | Mol. Weight: 295.1492 | logP: 0.71157 |
| HBD: 4 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 91.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 18.04 | - | Boronic Acid |  |
Binding Affinity |
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