Ligand |
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| Ligand Name: 4‐ethyl‐4‐methylcyclohexan‐1‐one | ||
| Canonical SMILES: CCC1(C)CCC(=O)CC1 | ||
| Standard InChI: InChI=1S/C9H16O/c1-3-9(2)6-4-8(10)5-7-9/h3-7H2,1-2H3 | ||
| HET Code: E8N | PubChem: 19084533 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C9H16O | Mol. Weight: 140.12012 | logP: 2.5458 |
| HBD: 0 | HBA: 1 | |
| #Rotatable Bonds: 1 | TPSA: 17.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | THR 345 | A | 16.98 | - | Ketone |  |
| Hemi(thio)acetalization | SER 342 | A | 46.5 | - | Ketone | |
Binding Affinity |
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