Ligand |
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| Ligand Name: methyl (3E,5S)-5-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido]-2-oxohex-3-enoate | ||
| Canonical SMILES: COC(=O)C(=O)/C=C/[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C24H26N2O6/c1-17(13-14-21(27)23(29)31-2)25-22(28)20(15-18-9-5-3-6-10-18)26-24(30)32-16-19-11-7-4-8-12-19/h3-14,17,20H,15-16H2,1-2H3,(H,25,28)(H,26,30)/b14-13+/t17-,20+/m0/s1 | ||
| HET Code: 186 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C24H26N2O6 | Mol. Weight: 438.17908 | logP: 2.3271 |
| HBD: 2 | HBA: 6 | |
| #Rotatable Bonds: 10 | TPSA: 110.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 25 | X | 17.66 | 12.31 | Vinyl Carbonyl |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 4.7 nM |
| Binding MOAD | Ki : 1102.9 nM |