Ligand |
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| Ligand Name: N-((tert-butoxycarbonyl)alanylprolylphenylalanyl)-0-benzoylhydroxylamine | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NOC(=O)c3ccccc3 | ||
| Standard InChI: InChI=1S/C29H36N4O7/c1-19(30-28(38)39-29(2,3)4)26(36)33-17-11-16-23(33)25(35)31-22(18-20-12-7-5-8-13-20)24(34)32-40-27(37)21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,11,16-18H2,1-4H3,(H,30,38)(H,31,35)(H,32,34)/t19-,22-,23-/m0/s1 | ||
| HET Code: 0EF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C29H36N4O7 | Mol. Weight: 552.2584 | logP: 2.5063 |
| HBD: 3 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 143.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | SER 221 | E | 13.83 | - | O-Acyl Hydroxamic Acid |  |
Binding Affinity |
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