Ligand |
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| Ligand Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate | ||
| Canonical SMILES: c1ccccc1-c2nc(on2)C3CN(C3)C(=O)OC(C(F)(F)F)C(F)(F)F | ||
| Standard InChI: InChI=1S/C15H11F6N3O3/c16-14(17,18)12(15(19,20)21)26-13(25)24-6-9(7-24)11-22-10(23-27-11)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2 | ||
| HET Code: C0S | PubChem: 137349039 | |
| DrugBank: - | ChEMBL: CHEMBL4089505 | |
| Molecular Formula: C15H11F6N3O3 | Mol. Weight: 395.07047 | logP: 3.7656 |
| HBD: 0 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 68.46 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 122 | A | 16.94 | - | Carbamate |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 0.38 nM |