Table 2. The binding affinity and interaction of BTHP and cocrystallized ligands toward the various studied targets^a.

Target	Ligand	Score (kcal mol−1)	Interactions/residues
			Hydrophilic	Hydrophobic
TGF-β	BTHP	−7.30	Asp351 (2.4 Å), Ser280, Tyr249, Lys232, Lys213	Val219, Val231, Leu340, Ala230, Phe289
	PY1	−6.28	Tyr249, Lys232, Lys213, Asp281, His283	Leu260, Ala230, Ala350, Val231, Val219, Val279, Leu340
GSTP1-1	BTHP	−6.46	AspA98 (3.0 Å), GlnB51, LysA102, CysA101, TyrB49, Ser65 (3.5 Å), Glu97, Gln64	ProB53, LeuB52
	MES	−4.41	TyrB108, AsnB204	IleB104, LeuB52, IleB203
SOD1	BTHP	−6.84	LysB3, ThrB2 (4.15 Å), GlnB153, Arg115 (2.89 Å), AspA109	IleB151, AlaB1, AlaB152, ProA66
	ALE	−4.75	Thr113, Ser107, Thr2, Cys111	Leu106 (2.89 Å), Ala1, Ile151
P53	BTHP	−7.60	Thr230, Thr231, Asn200, Ser96, Arg202, Pro222, Glu221, Leu201	Pro219, Cys229, Pro223, Gly199
CASP-9	BTHP	−8.9	Thr271, Gly293	Trp275, Ala291, Leu292, Tyr290, Met262

^aTGF-β: transforming growth factor beta; GSTP1-1: glutathione S-transferase pi 1; SOD1: superoxide dismutase-1; P53: tumor protein P53; CASP-9: caspase 9; PY1: (4-(3-pyridin-2-yl-1H-pyrazol-4-yl)quinoline); MES: [2-(N-morpholino)ethanesulfonic acid]; ALE: l-epinephrine.