Ligand |
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| Ligand Name: N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide | ||
| Canonical SMILES: O=C(N)C(=O)[C@H](CC)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2 | ||
| Standard InChI: InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1 | ||
| HET Code: O96 | PubChem: 49867424 | |
| DrugBank: - | ChEMBL: CHEMBL1234903 | |
| Molecular Formula: C19H17ClF3N3O4 | Mol. Weight: 443.08597 | logP: 2.8956 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 8 | TPSA: 111.38 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Hemi(thio)acetalization | CYS 25 | A | 17.65 | 11.13 | Ketone |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 8.7 nM |
| BindingDB | IC50 : 8.7 nM |