Ligand |
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| Ligand Name: 3-[[(METHYLAMINO)SULFONYL]AMINO]-2-OXO-6-PHENYL-N-[3,3,3-TRIFLUORO-1-(1-METHYLETHYL)-2-OXOPHENYL]-1(2H)-PYRIDINE ACETAMIDE | ||
| Canonical SMILES: FC(F)(F)C(=O)[C@H](C(C)C)NC(=O)Cn1c(-c2ccccc2)ccc(c1=O)NS(=O)(=O)NC | ||
| Standard InChI: InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1 | ||
| HET Code: TFK | PubChem: 5289460 | |
| DrugBank: DB08614 | ChEMBL: CHEMBL1236262 | |
| Molecular Formula: C20H23F3N4O5S | Mol. Weight: 488.13412 | logP: 1.6636 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 9 | TPSA: 126.37 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | SER 195 | A | 20.33 | - | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | Ki : 18 nM |