Table 1. Covalent binding energies of the compounds to human XPO1 (CRM1).

	Crystal structures used
Protein database (PDB) ID	7L5E	4HAT	6TVO
Ligand in crystal structure	Selinexor	Leptomycin B	Leptomycin B
Compound	Binding energy score (S) (kcal/mol) a
Selinexor	–6.80	–6.49	–5.78
4-Octyl itaconate	–5.05	–4.98	–4.8 to –5.6
Sulforaphane	–4.10	–4.22	–4.09
Bardoxolone methyl (reaction at C9)	–1.88	–1.12	–3.70
Bardoxolone methyl (reaction at C1)	– b	– b	– b

^a Compounds arranged according to descending score values

^b Docking unsuccessful.