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Table 2 Druglike properties of predicted ligands

From: Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors

ID

Structure

Energy

(kcal/mol)

Weight

(daltons)

HBA

HBD

LogP

C

-12.87

481.03

11

4

2.59

D

-13.11

480.04

10

5

2.40

  1. Two ligands generated by modifying the 4,5-dihydroxynaphthalene-2,7-disulfonate core of S5. Listed with each compound is the AutoDock-predicted binding energy of the lowest-energy AutoDock cluster (Energy), as well as chemical properties computed using ICM 3.7, including molecular weight (Weight), the number of hydrogen bond acceptors (HBA), the number of hydrogen bond donors (HBD), and the predicted LogP.