Ligand |
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| Ligand Name: L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID | ||
| Canonical SMILES: CC(=O)NC[C@H](B(O)O)c(ccc1)c(c12)cccc2 | ||
| Standard InChI: InChI=1S/C14H16BNO3/c1-10(17)16-9-14(15(18)19)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,14,18-19H,9H2,1H3,(H,16,17)/t14-/m0/s1 | ||
| HET Code: SRB | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H16BNO3 | Mol. Weight: 257.1223 | logP: 1.0715 |
| HBD: 3 | HBA: 3 | |
| #Rotatable Bonds: 4 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 195 | C | 16.15 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 3110 nM |