Ligand |
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| Ligand Name: (S,S)-GC376 | ||
| Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20-/m0/s1 | ||
| HET Code: K36 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C21H31N3O8S | Mol. Weight: 485.1832 | logP: 0.5447 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 11 | TPSA: 171.13 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 17.04 | 13.91 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 490 nM |