Ligand |
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| Ligand Name: (3S )-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL }AMINO)-4-OXOBUTANAMIDE | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(C)(=O)=O)C=O | ||
| Standard InChI: InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1 | ||
| HET Code: MNO | PubChem: 5288820 | |
| DrugBank: - | ChEMBL: CHEMBL1234397 | |
| Molecular Formula: C26H32N4O7S | Mol. Weight: 544.19916 | logP: 0.7348 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 158.82 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 285 | A | 27.33 | 12.52 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 38 nM |
| BindingDB | IC50 : 38 nM |