Ligand |
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| Ligand Name: N-{2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}guanidine | ||
| Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(CCNC(N)=N)cc1 | ||
| Standard InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)12-7-5-11(6-8-12)9-10-19-13(17)18/h5-8H,9-10H2,1-4H3,(H4,17,18,19) | ||
| HET Code: 412 | PubChem: 44416547 | |
| DrugBank: - | ChEMBL: CHEMBL3545675 | |
| Molecular Formula: C15H24BN3O2 | Mol. Weight: 289.19617 | logP: 1.01137 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 80.36 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | A | 22.05 | - | Boronic Acid |  |
Binding Affinity |
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