Ligand |
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| Ligand Name: (1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID | ||
| Canonical SMILES: c1ccccc1[C@@H](B(O)O)NC(=O)Cc2cccs2 | ||
| Standard InChI: InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 | ||
| HET Code: SM3 | PubChem: 5289378 | |
| DrugBank: DB08552 | ChEMBL: CHEMBL404155 | |
| Molecular Formula: C13H14BNO3S | Mol. Weight: 275.07874 | logP: 1.1601 |
| HBD: 3 | HBA: 4 | |
| #Rotatable Bonds: 5 | TPSA: 69.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 15.12 | - | Boronic Acid |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 37 nM |
| Binding MOAD | Ki : 37 nM |