Ligand |
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| Ligand Name: (R)-Alpha-phenylglycidate | ||
| Canonical SMILES: [O-]C(=O)[C@@]1(CO1)c2ccccc2 | ||
| Standard InChI: InChI=1S/C9H8O3/c10-8(11)9(6-12-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)/p-1/t9-/m1/s1 | ||
| HET Code: APG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H7O3- | Mol. Weight: 163.04007 | logP: -0.338 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 52.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | LYS 166 | A | 12.42 | 7.59 | Epoxide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 67000 nM |