Ligand |
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| Ligand Name: N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]guanidine | ||
| Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(NC(N)=N)cc1 | ||
| Standard InChI: InChI=1S/C13H20BN3O2/c1-12(2)13(3,4)19-14(18-12)9-5-7-10(8-6-9)17-11(15)16/h5-8H,1-4H3,(H4,15,16,17) | ||
| HET Code: 427 | PubChem: 44416549 | |
| DrugBank: - | ChEMBL: CHEMBL3545664 | |
| Molecular Formula: C13H20BN3O2 | Mol. Weight: 261.16486 | logP: 1.29117 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 80.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 18.35 | - | Boronic Acid |  |
Binding Affinity |
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- |