Ligand |
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| Ligand Name: ethyl (2Z,4S)-4-{[(2R,5S)-5-amino-2-(4-fluorobenzyl)-6-methyl-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
| Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)Cc2ccc(F)cc2 | ||
| Standard InChI: InChI=1S/C26H36FN3O5/c1-4-35-23(32)10-9-21(14-18-11-12-29-25(18)33)30-26(34)19(15-22(31)24(28)16(2)3)13-17-5-7-20(27)8-6-17/h5-10,16,18-19,21,24H,4,11-15,28H2,1-3H3,(H,29,33)(H,30,34)/b10-9+/t18-,19+,21+,24-/m0/s1 | ||
| HET Code: 5E9 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C26H36FN3O5 | Mol. Weight: 489.2639 | logP: 2.0572 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 13 | TPSA: 127.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 147 | A | 20.62 | 15.08 | Vinyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 18700 nM |