Ligand |
||
 | ||
| Ligand Name: N-acetyl-L-alanyl-L-alanyl-N-[(2S)-1-oxopropan-2-yl]-L-prolinamide | ||
| Canonical SMILES: O=C(C)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)N[C@H](C=O)C | ||
| Standard InChI: InChI=1S/C16H26N4O5/c1-9(8-21)17-15(24)13-6-5-7-20(13)16(25)11(3)19-14(23)10(2)18-12(4)22/h8-11,13H,5-7H2,1-4H3,(H,17,24)(H,18,22)(H,19,23)/t9-,10-,11-,13-/m0/s1 | ||
| HET Code: 2A1 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H26N4O5 | Mol. Weight: 354.1903 | logP: -1.2897 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 124.68 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 144 | A | 18.08 | - | Aldehyde |  |
Binding Affinity |
||
- |