Ligand |
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| Ligand Name: acetyl-Glu-Phe-Gln-Leu-Gln-X | ||
| Canonical SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)C)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C36H53N7O11/c1-5-54-32(49)18-12-24(11-15-29(37)45)40-35(52)27(19-21(2)3)42-34(51)26(13-16-30(38)46)41-36(53)28(20-23-9-7-6-8-10-23)43-33(50)25(39-22(4)44)14-17-31(47)48/h6-10,12,18,21,24-28H,5,11,13-17,19-20H2,1-4H3,(H2,37,45)(H2,38,46)(H,39,44)(H,40,52)(H,41,53)(H,42,51)(H,43,50)(H,47,48)/p-1/b18-12+/t24-,25-,26-,27-,28-/m0/s1 | ||
| HET Code: LGG | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C36H52N7O11- | Mol. Weight: 758.37305 | logP: -2.1005 |
| HBD: 7 | HBA: 11 | |
| #Rotatable Bonds: 25 | TPSA: 298.11 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 1139 | A | 23.13 | 15.24 | Vinyl Carbonyl |  |
Binding Affinity |
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