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Scoring details of best compounds from Withania somnifera interacting with SARS-CoV-2 E protein.
| Compound ID | Source from | Binding affinity (kcal/mol) | Amino acid residues | Inhibitor constant |
|---|---|---|---|---|
| CID 10,100,411 | Withania somnifera | −9.31 | Arg74 (D) Asn77 (D) Val60 (E) |
96.94 nM |
| CID 3,035,439 | Withania somnifera | −8.98 | Arg74 (D) Thr43 (E) Cys46 (E) Ile59 (E) |
120.70 nM |
| CID 101,281,364 | Withania somnifera | −8.30 | Cys46 (E) | 13.55 uM |
| CID 44,423,097 | Withania somnifera | −8.17 | Thr43 (E) | 165.81uM |
