Ligand |
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| Ligand Name: TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1 | ||
| Standard InChI: InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1 | ||
| HET Code: TCO | PubChem: 448022 | |
| DrugBank: DB04523 | ChEMBL: CHEMBL92567 | |
| Molecular Formula: C13H23NO3 | Mol. Weight: 241.1678 | logP: 2.6589 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 55.4 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 14.53 | 7.6 | Aldehyde |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 26 nM |
| BindingDB | IC50 : 26 nM |
| Binding MOAD | IC50 : 26 nM |