Ligand |
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| Ligand Name: (2S)-2-methyl-3-oxooctadecanoic acid | ||
| Canonical SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](C)C(O)=O | ||
| Standard InChI: InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1 | ||
| HET Code: 14U | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H36O3 | Mol. Weight: 312.26645 | logP: 5.7575 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 16 | TPSA: 54.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | CYS 138 | B | 13.57 | 17.08 | Carboxylic Acid |  |
Binding Affinity |
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