Ligand |
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| Ligand Name: Boc-ALA2-ALA1-NHO-Nb | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NOC(=O)c1ccc([N+]([O-])=O)cc1 | ||
| Standard InChI: InChI=1S/C18H24N4O8/c1-10(20-17(26)29-18(3,4)5)14(23)19-11(2)15(24)21-30-16(25)12-6-8-13(9-7-12)22(27)28/h6-11H,1-5H3,(H,19,23)(H,20,26)(H,21,24)/t10-,11-/m0/s1 | ||
| HET Code: BAF | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H24N4O8 | Mol. Weight: 424.15942 | logP: 1.2007 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 6 | TPSA: 165.97 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | SER 203 | A | 17.77 | - | O-Acyl Hydroxamic Acid |  |
Binding Affinity |
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