Ligand |
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| Ligand Name: (2S)-2-((S)-3-cyclohexyl-2-((3-(4-methoxyphenoxy)propyl)sulfon amido)propanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonate | ||
| Canonical SMILES: COc1ccc(OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S(O)(=O)=O)cc1 | ||
| Standard InChI: InChI=1S/C26H41N3O10S2/c1-38-20-8-10-21(11-9-20)39-14-5-15-40(33,34)29-22(16-18-6-3-2-4-7-18)25(31)28-23(26(32)41(35,36)37)17-19-12-13-27-24(19)30/h8-11,18-19,22-23,26,29,32H,2-7,12-17H2,1H3,(H,27,30)(H,28,31)(H,35,36,37)/t19-,22-,23-,26+/m0/s1 | ||
| HET Code: N38 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H41N3O10S2 | Mol. Weight: 619.2233 | logP: 0.9397 |
| HBD: 5 | HBA: 9 | |
| #Rotatable Bonds: 16 | TPSA: 197.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 17.99 | 13.86 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1600 nM |