Ligand |
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| Ligand Name: GS-ESF | ||
| Canonical SMILES: N[C@@H](CCC(=O)N[C@@H](CSCCS(F)(=O)=O)C(=O)NCC(O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1 | ||
| HET Code: GF5 | PubChem: 132488776 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C12H20FN3O8S2 | Mol. Weight: 417.0676 | logP: -2.1034 |
| HBD: 5 | HBA: 8 | |
| #Rotatable Bonds: 13 | TPSA: 192.96 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Sulfonylation | TYR 109 | A | 105.8 | 11.67 | Sulfonyl Halide |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 12000 nM |