TABLE 1.

Top 10 scoring compounds for the selected surface pocket in the hinge region of Nln

Rank #	IDa	LogP	H-Donors	H-Acceptors	MW	VDW	ES	Score
1	NSC 42215b	2.41	0	3	184.234	19.338	−108.107	−88.767
2	NSC 353874	1.24	1	3	196.245	−9.700	−46.004	−55.705
3	NSC 128977	−0.03	2	6	272.174	8.901	−59.141	−50.239
5	NSC 359097	−1.65	2	3	169.178	3.290	−50.315	−47.025
6	NSC 14541	−0.52	2	4	228.38	−26.993	−19.369	−46.363
7	NSC 523374c	−1.71	5	8	292.296	−32.834	−11.721	−44.555
8	NSC 155877	−1.48	0	3	334.655	−23.804	−19.725	−43.529
10	NSC 302851	−5.51	4	6	240.291	−26.927	−15.557	−42.484
11	NSC 600947	1.72	1	3	239.403	−30.350	−12.113	−42.463
12	NSC 163084	−0.59	4	6	352.404	−34.094	−8.321	−42.416

ES, electrostatic interactions; MW, molecular weight; VDW, van der Waals interactions.

^aNSC numbers are unique identifiers for compounds deposited in NCI DTP database which can be accessed at https://dtp.cancer.gov/dtpstandard/dwindex/index.jsp.

^bNSC 42215 was also ranked #4 with combined score of −48.091 (was not screened in enzymatic assays because it was not available from NCI DTP or from a commercial vendor).

^cNSC 523374 was also ranked #9 with combined score of −43.371. Note that ranking of a compound more than once indicates its predicted binding to Nln in more than one orientation.