Ligand |
||
 | ||
| Ligand Name: peptide inhibitor, syc8 | ||
| Canonical SMILES: c1ccccc1C[C@@H](C(=O)N[C@H](C=O)CNC(=O)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2 | ||
| Standard InChI: InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1 | ||
| HET Code: 1HD | PubChem: 501956 | |
| DrugBank: - | ChEMBL: CHEMBL95007 | |
| Molecular Formula: C28H36N4O6 | Mol. Weight: 524.2635 | logP: 1.8748 |
| HBD: 4 | HBA: 6 | |
| #Rotatable Bonds: 14 | TPSA: 142.7 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 139 | A | 2.23 | 13.51 | Aldehyde |  |
Binding Affinity |
||
- |