Advances in Bioinformatics / 2014 / Article / Tab 6

Research Article

Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Table 6

Ligands screening using Lipinski’s rule.

LigandMwTPSARot. bondHBDHBAViolation

Nova2 (9058064-6)425,63−1,52141,7510681
Nova2 (95752-88-8)465,742,4088,699370
Nova2 (88765-82-6)423,661,26102,689470
Nova2 (Unique10)423,702,4490,4612460
Nova2 (16876-27-0)409,631,1281,798270
Nova2 (513246-99-6)425,701,2893,708470
Nova2 (Unique80)471,792,5079,909270
Nova2 (279262-23-6)437,691,2890,909370
SAHA264,322,4778,428350
TSA302,372,6869,636250

Note: Mw: molecular weight; : octanol-water partition coefficient; TPSA: topological polar surface area; Rot. bond: the amount of rotatable bond; HBD: the amount of hydrogen donor atom; HBA: the amount of hydrogen atom acceptor; violation: the amount of the violation to Lipinski’s rule.