Ligand |
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| Ligand Name: (2S)-2-((S)-3-cyclohexyl-2-(octylsulfonamido)propanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonate | ||
| Canonical SMILES: CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C24H45N3O8S2/c1-2-3-4-5-6-10-15-36(31,32)27-20(16-18-11-8-7-9-12-18)23(29)26-21(24(30)37(33,34)35)17-19-13-14-25-22(19)28/h18-21,24,27,30H,2-17H2,1H3,(H,25,28)(H,26,29)(H,33,34,35)/t19-,20-,21-,24+/m0/s1 | ||
| HET Code: N40 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H45N3O8S2 | Mol. Weight: 567.26483 | logP: 1.8225 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 17 | TPSA: 178.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 16.38 | 14.98 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1100 nM |