Ligand |
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| Ligand Name: lactacystin | ||
| Canonical SMILES: CC(C)[C@H](O)[C@]1(NC(=O)[C@H](C)[C@@H]1O)C(=O)SC[C@H](NC(C)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1 | ||
| HET Code: LAS | PubChem: 6610292 | |
| DrugBank: - | ChEMBL: CHEMBL374308 | |
| Molecular Formula: C15H24N2O7S | Mol. Weight: 376.13043 | logP: -1.282 |
| HBD: 5 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 153.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 499 | A | 22.09 | - | Thioster |  |
Binding Affinity |
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