Ligand |
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| Ligand Name: tert-butyl N-[(1S)-1-{5-[(2-chloro-6-fluorophenyl)methanesulfonyl]-1,3,4-oxadiazol-2-yl}-2-methylpropyl]carbamate | ||
| Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](C(C)C)c1nnc(o1)S(=O)(=O)Cc2c(F)cccc2Cl | ||
| Standard InChI: InChI=1S/C18H23ClFN3O5S/c1-10(2)14(21-16(24)28-18(3,4)5)15-22-23-17(27-15)29(25,26)9-11-12(19)7-6-8-13(11)20/h6-8,10,14H,9H2,1-5H3,(H,21,24)/t14-/m0/s1 | ||
| HET Code: OX7 | PubChem: 663743 | |
| DrugBank: - | ChEMBL: CHEMBL260148 | |
| Molecular Formula: C18H23ClFN3O5S | Mol. Weight: 447.1031 | logP: 4.0578 |
| HBD: 1 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 111.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aromatic Substitution | SER 64 | B | 13.07 | - | Aryl Sulfone |  |
Binding Affinity |
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