Ligand |
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| Ligand Name: tridecylboronic acid | ||
| Canonical SMILES: OB(O)CCCCCCCCCCCCC | ||
| Standard InChI: InChI=1S/C13H29BO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h15-16H,2-13H2,1H3 | ||
| HET Code: B0S | PubChem: 368422 | |
| DrugBank: - | ChEMBL: CHEMBL1966359 | |
| Molecular Formula: C13H29BO2 | Mol. Weight: 228.22606 | logP: 3.7702 |
| HBD: 2 | HBA: 2 | |
| #Rotatable Bonds: 12 | TPSA: 40.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 217 | C | 12.19 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 0.2 nM |