Ligand |
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| Ligand Name: 2-[5-METHANESULFONYLAMINO-2-(4-AMINOPHENYL)-6-OXO-1,6-DIHYDRO-1-PYRIMIDINYL]-N-(3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL)ACETAMIDE | ||
| Canonical SMILES: CC(C)[C@H](NC(=O)Cn1c(ncc(NS(C)(=O)=O)c1=O)-c1ccc(N)cc1)C(=O)C(F)(F)F | ||
| Standard InChI: InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1 | ||
| HET Code: TFI | PubChem: 5289459 | |
| DrugBank: DB03202 | ChEMBL: CHEMBL1236261 | |
| Molecular Formula: C19H22F3N5O5S | Mol. Weight: 489.12936 | logP: 1.1362 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 8 | TPSA: 153.25 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 20.35 | - | Ketone |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 15 nM |