Ligand |
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| Ligand Name: 2,3-Dihexanoyl-sn-glycerol | ||
| Canonical SMILES: CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC | ||
| Standard InChI: InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1 | ||
| HET Code: 3PK | PubChem: 86289229 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C15H28O5 | Mol. Weight: 288.19366 | logP: 2.5943 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 12 | TPSA: 72.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | CYS 1 | A | 98.63 | - | Hemiacetal |  |
Binding Affinity |
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- |