Ligand |
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| Ligand Name: N-[(benzyloxy)carbonyl]glycyl-N-[(2S,3R)-4-chloro-3-oxo-1-phenylbutan-2-yl]glycinamide | ||
| Canonical SMILES: c1ccccc1C[C@@H](C(=O)CCl)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C22H24ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1 | ||
| HET Code: Y3A | PubChem: 10388837 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H24ClN3O5 | Mol. Weight: 445.14044 | logP: 1.5644 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 11 | TPSA: 113.6 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Composite Reaction | HIS 578 | B | 32.37 | - | Halomethyl Carbonyl |  |
| Composite Reaction | SER 466 | B | 15.64 | - | Halomethyl Carbonyl | |
Binding Affinity |
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