Ligand |
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| Ligand Name: TAK-243 | ||
| Canonical SMILES: FC(F)(F)Sc1cc(ccc1)-c(n2)cc(n23)nccc3N[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)COS(=O)(=O)N | ||
| Standard InChI: InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1 | ||
| HET Code: 61T | PubChem: 71715374 | |
| DrugBank: DB15013 | ChEMBL: CHEMBL4297405 | |
| Molecular Formula: C19H20F3N5O5S2 | Mol. Weight: 519.0858 | logP: 1.7505 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 7 | TPSA: 152.07 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLY 76 | B | 20.08 | - | Sulfamate |  |
Binding Affinity |
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