Ligand |
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| Ligand Name: [(2-ETHOXY-1-NAPHTHOYL)AMINO]METHYLBORONIC ACID | ||
| Canonical SMILES: OB(O)CNC(=O)c(c(cc1)OCC)c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17) | ||
| HET Code: NBF | PubChem: 5288987 | |
| DrugBank: DB02841 | ChEMBL: CHEMBL1234635 | |
| Molecular Formula: C14H16BNO4 | Mol. Weight: 273.11725 | logP: 0.9803 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 78.79 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 8.12 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1200 nM |