Ligand |
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| Ligand Name: 3,5-dioxoicosanoic acid | ||
| Canonical SMILES: CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O | ||
| Standard InChI: InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20(23)24/h2-17H2,1H3,(H,23,24) | ||
| HET Code: 14V | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H36O4 | Mol. Weight: 340.26135 | logP: 5.4707 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 18 | TPSA: 71.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 138 | D | 11.17 | 13.24 | Carboxylic Acid |  |
Binding Affinity |
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