Ligand |
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| Ligand Name: (S)-2-acetamido-6-amino-N-((S)-5-guanidino-1-oxopentan-2-yl)hexanamide | ||
| Canonical SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C=O | ||
| Standard InChI: InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1 | ||
| HET Code: 7HS | PubChem: 137348621 | |
| DrugBank: - | ChEMBL: CHEMBL4542342 | |
| Molecular Formula: C14H28N6O3 | Mol. Weight: 328.2223 | logP: -1.43293 |
| HBD: 6 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 163.19 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 135 | B | 10.63 | - | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1500 nM |