Ligand |
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| Ligand Name: Ac-GSL-AOMK | ||
| Canonical SMILES: CC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)COC(=O)c1c(C)cccc1C | ||
| Standard InChI: InChI=1S/C23H33N3O7/c1-13(2)9-17(26-22(31)18(11-27)25-20(30)10-24-16(5)28)19(29)12-33-23(32)21-14(3)7-6-8-15(21)4/h6-8,13,17-18,27H,9-12H2,1-5H3,(H,24,28)(H,25,30)(H,26,31)/t17-,18-/m0/s1 | ||
| HET Code: 621 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C23H33N3O7 | Mol. Weight: 463.23184 | logP: 0.17344 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 12 | TPSA: 150.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 155 | A | 29.97 | 11.28 | Acyloxymethyl Carbonyl |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1780 nM |