Ligand |
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| Ligand Name: (2R)-4-methyl-2-[(2R)-thiiran-2-yl]pentanoic acid | ||
| Canonical SMILES: CC(C)C[C@@H]([C@@H]1CS1)C(O)=O | ||
| Standard InChI: InChI=1S/C8H14O2S/c1-5(2)3-6(8(9)10)7-4-11-7/h5-7H,3-4H2,1-2H3,(H,9,10)/t6-,7-/m0/s1 | ||
| HET Code: O2S | PubChem: 145955234 | |
| DrugBank: - | ChEMBL: CHEMBL4167456 | |
| Molecular Formula: C8H14O2S | Mol. Weight: 174.07146 | logP: 1.8487 |
| HBD: 1 | HBA: 2 | |
| #Rotatable Bonds: 4 | TPSA: 37.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | GLU 270 | A | 23.43 | 8.64 | Thiirane |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 56000 nM |