Ligand |
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| Ligand Name: N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE | ||
| Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O | ||
| Standard InChI: InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1 | ||
| HET Code: 042 | PubChem: 49866368 | |
| DrugBank: DB04579 | ChEMBL: CHEMBL1229521 | |
| Molecular Formula: C16H26N2O8 | Mol. Weight: 374.1689 | logP: -1.202 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 10 | TPSA: 154.56 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 15.75 | 14.53 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 410 nM |