Table 2.

Docking profile of NSC828788 (NLOC-015A) with YAP1/EGFR/MEK1/mTOR.

	mTOR	EGFR	MEK-1	Yap1
ΔG (kcal/mol)	–9.10	–9.5	–9.80	–8.40
Conventional H-bonds	Ser2165 (1.76) Lys2187 (2.25) Val2240 (1.76)	Cys797 (2.69)	Ile216 (3.37) Lys97 (2.85) Asp208 (3.44)	Tyr219 (2.29) Lys221 (2.93) His229 (3.37)
Alkyl interactions	Pro2169, Leu2185	Leu718, Lys745	Met219, Leu215, Leu118 Ile141
Fluorine	Glu2190 (2.25), Gly2238 (3.47), Trp2239 (3.48)	Asp855 (3.48)		Gln213 (3.28)
Pi-pi stacked	Trp223	Phe723		Thr219, Tyr219
PI-sigma	Leu2185	Val726
Pi-anion	Asp2357	Asp855	Asp190, Asp208
Pi-cation				Lys221
Pi-sulfur			Met143
van der Waals forces	Ile2237, Ile2163, Gln2167, Met2345, Ile2356	Gly857, Leu858, Asn842, Arg841, Leu844, Gly796, Ala743, Met790	Val211, Leu115, Ser212, Phe209, Gly210, Phe129, Ile99, Arg189, Arg234, Met230
Hydrophobic contacts	Leu718a (3.66)-atm5872 Phe723a (3.46)-atm5875 Lys745a (3.73)-atm5863	Leu718a (3.66)-atm5872 Phe723a (3.46)-atm5876 Lys745a (3.73)-atm5863	Ile141a (3.54)-atm2767 Asp190a (3.74)-atm2759	Ala208a (3.90)-atm1418 Phe224a (3.94)-atm1421 Leu279a (3.81)-atm1423 Thr309a (3.87)-atm1414 Val311a (3.87)-atm1411 Leu367a (3.98)-atm1425 Phe370a (3.80)-atm1425 Ile372a (3.95)-atm1415 Phe392a (3.76)-atm1419 Phe392a (3.91)-atm1425

mTOR, mammalian target of rapamycin; EGFR, epidermal growth factor receptor; MEK-1, mitogen-activated protein kinase/extracellular signal-regulated kinase kinase 1; Yap, yes-associated protein.