Table 1.
Extra-precision (XP) docking score of the best compounds.
| Compound Name | ZINC_ID | Pharmacological Function | XP GScore | Glide Energy |
|---|---|---|---|---|
| A6R | ||||
| Fludarabine | ZINC000004216238 | Anti-cancer | −7.53 | −30.234 |
| Adenosine | ZINC000002169830 | Antidysrhythmics | −7.448 | −33.69 |
| Adrenor | ZINC000000057624 | Anti-hypotensive | −6.408 | −33.238 |
| Cladribine | ZINC000003798064 | Anti-cancer | −6.121 | −34.906 |
| Azacitidine | ZINC000003861768 | Anti-cancer | −6.435 | −32.87 |
| Epinephrine | ZINC000000039089 | Hormone and neurotransmitter | −6.011 | −32.531 |
| Epivir | ZINC000000012346 | Antiviral | −5.903 | −29.345 |
| Cytarabine | ZINC000003795098 | Anti-cancer | −5.89 | −31.304 |
| Zolmitriptan | ZINC000000015515 | Used to treat the symptoms of migraine | −5.656 | −34.463 |
| Levonordefrin | ZINC000000034157 | Vasoconstrictor | −5.616 | −27.364 |
| Cidofovir | ZINC000001530600 | −4.5 | −30.9 | |
| D8L | ||||
| Iohexol | ZINC000003830943 | Diagnostic contrast agent | −9.124 | −51.614 |
| Iopromide | ZINC000003830957 | Low-osmolar, non-ionic contrast agent | −9.054 | −58.806 |
| Isovue-M | ZINC000003830947 | Diagnostic contrast agent | −7.56 | −54.575 |
| Risedronate | ZINC000001531009 | Use to treat osteoporosis | −7.736 | −41.476 |
| Ioxilan | ZINC000085540219 | Diagnostic contrast agent | −7.381 | −48.531 |
| Risedronate | ZINC000001531009 | Use for slowing bone loss | −7.082 | −39.754 |
| Fludarabine | ZINC000003927870 | Anti-cancer | −6.642 | −42.27 |
| Pitavastatin | ZINC000001534965 | Used to lower LDL (bad) cholesterol | −6.147 | −40.438 |
| Chondroitin sulfate | ZINC000012494114 | −9.124 | −61.519 | |
| F13L | ||||
| Ioxilan | ZINC000085540215 | Diagnostic contrast agent | −9.227 | −58.068 |
| Iohexol | ZINC000003830945 | Diagnostic contrast agent | −9.029 | −54.74 |
| Iopromide | ZINC000003830957 | Low osmolar, non-ionic contrast agent | −8.246 | −55.739 |
| Adenosine | ZINC000002169830 | Antidysrhythmics | −8.008 | −37.689 |
| Cedax | ZINC000003871967 | Antibacterial | −7.985 | −43.492 |
| Idarubicin | ZINC000003920266 | Anti-cancer | −7.984 | −41.742 |
| Dobutamine | ZINC000000057278 | Used in the treatment of cardiogenic shock | −7.769 | −38.923 |
| Fludarabine | ZINC000003927870 | Anti-cancer | −7.66 | −40.897 |
| Tafluprost | ZINC000013912394 | Used to treat glaucoma | −7.452 | −39.127 |
| Zetia | ZINC000003810860 | Used to treat high cholesterol levels in adults | −7.406 | −42.326 |
| Tecovirimat | ZIN0000C35323125 | −9.22 | −45.100 | |