Ligand |
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| Ligand Name: 4-{[4-(3,5-dioxohexyl)phenyl]carbamoyl}butanoic acid | ||
| Canonical SMILES: CC(=O)CC(=O)CCc1ccc(NC(=O)CCCC(O)=O)cc1 | ||
| Standard InChI: InChI=1S/C17H21NO5/c1-12(19)11-15(20)10-7-13-5-8-14(9-6-13)18-16(21)3-2-4-17(22)23/h5-6,8-9H,2-4,7,10-11H2,1H3,(H,18,21)(H,22,23) | ||
| HET Code: DIK | PubChem: 18717148 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H21NO5 | Mol. Weight: 319.14197 | logP: 2.3608 |
| HBD: 2 | HBA: 4 | |
| #Rotatable Bonds: 10 | TPSA: 100.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Imine Condensation | LYS 93 | H | 16.32 | 5.04 | Ketone |  |
Binding Affinity |
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