Ligand |
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| Ligand Name: 2-methylheptadecanoic acid | ||
| Canonical SMILES: CCCCCCCCCCCCCCC[C@H](C)C(O)=O | ||
| Standard InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/t17-/m0/s1 | ||
| HET Code: JAO | PubChem: 73416455 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H36O2 | Mol. Weight: 284.27155 | logP: 6.1884 |
| HBD: 1 | HBA: 1 | |
| #Rotatable Bonds: 15 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 138 | C | 12.99 | 13.8 | Carboxylic Acid |  |
Binding Affinity |
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