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. 2014 Apr 23;19(4):5243–5265. doi: 10.3390/molecules19045243

Table 3.

List of the top 10 screened compounds based on their docked binding energy. Compounds are ranked in order of highest to lowest binding affinity.

Library Rank ZINC ID Structure Binding Energy (kcal/mol) xlogP H-bond Donors H-bond Acceptors Molecular Weight (g/mol)
Ref R ZINC03817234 graphic file with name molecules-19-05243-i001.jpg −10.2 −3.50 2 6 514.69
S * 1 ZINC71849549 graphic file with name molecules-19-05243-i002.jpg −12.2 2.27 2 6 318.89
P ** 2 ZINC00825224 graphic file with name molecules-19-05243-i003.jpg −12.0 4.11 3 5 397.488
P 3 ZINC00634884 graphic file with name molecules-19-05243-i004.jpg −12.0 5.96 1 6 481.60
S 4 ZINC32760563 graphic file with name molecules-19-05243-i005.jpg −11.9 3.47 0 5 388.51
S 5 ZINC32760533 graphic file with name molecules-19-05243-i006.jpg −11.8 3.44 0 5 388.52
S 6 ZINC25010434 graphic file with name molecules-19-05243-i007.jpg −11.8 2.16 1 7 431.54
P 7 ZINC00851466 graphic file with name molecules-19-05243-i008.jpg −11.8 5.52 3 10 536.38
S 8 ZINC71818945 graphic file with name molecules-19-05243-i009.jpg −11.7 3.35 0 6 434.58
P 9 ZINC00895646 graphic file with name molecules-19-05243-i010.jpg −11.7 3.99 2 7 451.55
P 10 ZINC00895634 graphic file with name molecules-19-05243-i011.jpg −11.7 3.54 2 7 438.53

* Similarity-based library, ** Pharmacophore-based library, Ref-Maraviroc.