Ligand |
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| Ligand Name: (3S,4S)‐4‐ethyl‐1‐(4‐nitrobenzenesulfonyl)‐5‐oxopyrrolidine‐3‐carboxylic acid | ||
| Canonical SMILES: CC[C@H]1[C@@H](CN(C1=O)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O | ||
| Standard InChI: InChI=1S/C13H14N2O7S/c1-2-10-11(13(17)18)7-14(12(10)16)23(21,22)9-5-3-8(4-6-9)15(19)20/h3-6,10-11H,2,7H2,1H3,(H,17,18)/t10-,11+/m0/s1 | ||
| HET Code: TPY | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H14N2O7S | Mol. Weight: 342.0522 | logP: 0.8527 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 5 | TPSA: 134.89 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 195 | B | 26.52 | - | Gamma-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 200000 nM |