Ligand |
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| Ligand Name: N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINE | ||
| Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1 | ||
| HET Code: 78A | PubChem: 23647361 | |
| DrugBank: DB07231 | ChEMBL: CHEMBL1230555 | |
| Molecular Formula: C22H29N3O6 | Mol. Weight: 431.20563 | logP: 0.6767 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 9 | TPSA: 128.34 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | CYS 29 | A | 15.48 | 14.33 | Epoxide |  |
Binding Affinity |
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| Database Name | Value |
| BindingDB | IC50 : 29 nM |