Ligand |
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| Ligand Name: LLY-ketoaldehyde peptide | ||
| Canonical SMILES: c1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)C=O)Cc2ccc(O)cc2 | ||
| Standard InChI: InChI=1S/C30H39N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-26,35H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1 | ||
| HET Code: 6VF | PubChem: 10460295 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C30H39N3O7 | Mol. Weight: 553.2788 | logP: 3.0595 |
| HBD: 4 | HBA: 7 | |
| #Rotatable Bonds: 15 | TPSA: 150.9 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Cyclohemiaminoacetalization | THR 1 | A | 3.02 | - | Aldehyde |  |
Binding Affinity |
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