Ligand |
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| Ligand Name: (1R,2S)-2-({N-[(benzyloxy)carbonyl]-3-cyclohexyl-L-alanyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | ||
| Canonical SMILES: O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCCC1)NC(=O)OCc1ccccc1)S(O)(=O)=O | ||
| Standard InChI: InChI=1S/C24H35N3O8S/c28-21-18(11-12-25-21)14-20(23(30)36(32,33)34)26-22(29)19(13-16-7-3-1-4-8-16)27-24(31)35-15-17-9-5-2-6-10-17/h2,5-6,9-10,16,18-20,23,30H,1,3-4,7-8,11-15H2,(H,25,28)(H,26,29)(H,27,31)(H,32,33,34)/t18-,19+,20-,23+/m0/s1 | ||
| HET Code: M40 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H35N3O8S | Mol. Weight: 525.2145 | logP: 1.469 |
| 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 | 18.13 | 13.81 | Alpha-Hydroxy Sulfonic Acid |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 400 nM |