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. Author manuscript; available in PMC: 2019 Dec 11.
Published in final edited form as: ACS Chem Biol. 2018 Jun 11;13(8):2190–2202. doi: 10.1021/acschembio.8b00349

Table 1.

Structures and activities of compounds investigated in this study.

compound Chemical structure SmTGR IC50 (mM) Mammalian TrxR IC50 (mM)* Structural information
Derivatives of 1,8-naphthyridine-2-carboxylate (1) 1 graphic file with name nihms-1062024-t0002.jpg
CID: 735156		 1.1 Inactive pdb ID 6FP4
(2.5 Å)
graphic file with name nihms-1062024-t0003.jpg
CID: 12426408		 2.6 n.d.ⱡ n.d.
graphic file with name nihms-1062024-t0004.jpg
CID: 7123		 1.1 n.d. n.d.
1-(2-hydroxyethyl)piperazine (HEPE) derivatives 2 graphic file with name nihms-1062024-t0005.jpg
CID: 67151		 inactive n.d. pdb ID 6FMU
(1.8 Å)
3 graphic file with name nihms-1062024-t0006.jpg
CID: 7138432		 >10 n.d. pdb ID 6FMZ
(1.8 Å)
4 graphic file with name nihms-1062024-t0007.jpg
CID: 23831		 3.3 n.d. pdb ID 6FTC
(1.8 Å)
graphic file with name nihms-1062024-t0008.jpg
CID: 255283		 0.76 n.d. n.d.
graphic file with name nihms-1062024-t0009.jpg
CID: 80159879		 4.4 n.d. n.d.
Putative chimeras between 1 and HEPE 5 graphic file with name nihms-1062024-t0010.jpg
CID: 606080		 0.12 Inactive Docking
6 graphic file with name nihms-1062024-t0011.jpg
CID: 1523396		 0.00006 0.001122 Docking
*

From Bioassays AID 588453 and AID 588456;

ⱡ

= not determined