Ligand |
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| Ligand Name: N-benzyloxycarbonyl-l-serine-beta-lactone | ||
| Canonical SMILES: O=C1OC[C@@H]1NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C11H11NO4/c13-10-9(7-15-10)12-11(14)16-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,14)/t9-/m0/s1 | ||
| HET Code: BBL | PubChem: 489182 | |
| DrugBank: - | ChEMBL: CHEMBL1214255 | |
| Molecular Formula: C11H11NO4 | Mol. Weight: 221.0688 | logP: 0.8382 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 64.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Lactone Addition | HIS 102 | A | 63.56 | 5.3 | Beta-Lactone |  |
Binding Affinity |
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