Ligand |
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| Ligand Name: N-(tert-butoxycarbonyl)-L-seryl-L-valyl-N-{(2S)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C | ||
| Standard InChI: InChI=1S/C30H51N5O9/c1-9-43-23(37)11-10-20(15-19-12-13-31-25(19)38)32-26(39)21(14-17(2)3)33-28(41)24(18(4)5)35-27(40)22(16-36)34-29(42)44-30(6,7)8/h10-11,17-22,24,36H,9,12-16H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,42)(H,35,40)/b11-10+/t19-,20+,21-,22-,24-/m0/s1 | ||
| HET Code: CEV | PubChem: 44433697 | |
| DrugBank: - | ChEMBL: CHEMBL397154 | |
| Molecular Formula: C30H51N5O9 | Mol. Weight: 625.36865 | logP: 0.674 |
| HBD: 6 | HBA: 9 | |
| #Rotatable Bonds: 16 | TPSA: 201.26 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 148 | A | 13.58 | 14.78 | Vinyl Carbonyl |  |
Binding Affinity |
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