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. Author manuscript; available in PMC: 2017 Apr 5.
Published in final edited form as: J Comput Aided Mol Des. 2016 Apr 5;30(4):285–303. doi: 10.1007/s10822-016-9899-y

Table 1.

Docking results for top AID 2381 compounds classified as binders of the EBNA1 primary site

CMPD IDa Chemical structure IC50 (μM) Scoreb kcal/mol Glide Score c kcal/mol
15944862 graphic file with name nihms836621t1.jpg 5.9 −9.4 −9.6
3167530 graphic file with name nihms836621t2.jpg 2.0 −7.8 −7.8
5973599 graphic file with name nihms836621t3.jpg 5.5 −7.2 −7.5
3186499 graphic file with name nihms836621t4.jpg 5.8 −7.1 −7.3
5826369 graphic file with name nihms836621t5.jpg 7.2 −6.9 −6.9
3185712 graphic file with name nihms836621t6.jpg 13.7 −6.8 −6.8
1432744 graphic file with name nihms836621t7.jpg 17.1 −6.8 −6.9
1919699 graphic file with name nihms836621t8.jpg 11.7 −6.7 −6.7
7256141 graphic file with name nihms836621t9.jpg 9.1 −6.7 −6.7
3185717 graphic file with name nihms836621t10.jpg 2.7 −6.6 −6.6
1452563 graphic file with name nihms836621t11.jpg 0.6 −6.6 −6.6
1107365 graphic file with name nihms836621t12.jpg 15.1 −6.5 −6.5
a

PubChem Compound ID (CID)

b

XP Docking Score (Epik penalties applied)

c

Glide XP Docking Score