Ligand |
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| Ligand Name: (3S,4S)‐4‐ethyl‐1‐(4‐methylbenzenesulfonyl)‐5‐oxopyrrolidine‐3‐carboxylic acid | ||
| Canonical SMILES: [H][C@]1(CN(C(=O)[C@@]1([H])CC)S(=O)(=O)c1ccc(C)cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C14H17NO5S/c1-3-11-12(14(17)18)8-15(13(11)16)21(19,20)10-6-4-9(2)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1 | ||
| HET Code: TPX | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17NO5S | Mol. Weight: 311.08273 | logP: 1.25292 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 91.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | B | 24.37 | - | Gamma-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 1320000 nM |