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Table 5. Comparison between the compounds described in the literature that can inhibit N ‑ CTD in vivo compared to the compound BDBM6732 and its two best
Residues ‑ hydrophobic contacts (A): Thr282, Glu323, Thr325, Trp330, Thr334. (B): Thr334, Ala336. (D): Arg276, Gln283. (A): Thr282, Glu323, Thr325, Pro326, Ser327, Trp330, Thr332. (B): Gly335, Ala336. (D): Arg276, Glu280, Thr282, Gln281, Gln283. (A): Gln281, Thr282, Glu323, Thr325, Trp330, (B): Gly335, Ala336. (D): Glu280, Gln 281, Thr282, Gln283. (A): Gln281, Thr282, Glu323, Thr325, Ser327, Trp330, Thr332, Thr334, Ala3

Number of hydrophobic contacts 9 14 12 Thr332. 13 9 (B): Ala336.

Residues with hydrogen interactions (A): Thr332. (B): Thr334. (A): Ser327. (B): Thr334 (2x). (A): Pro279, Glu280 (2x). (B): Arg319 (2x). (D): Glu280, Gln283 (2x), Gln281, Lys361. (A): Ser327 (2x). (B): Met317, Thr334. (D): Gln283

Quantity of hydrogen bonds 1 1 3 10 5

Estimated binding energies (kcal/mol) −14.1 −13.9 −13.4 −13.3 −9.9

IUPAC Name triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26] hexacosa-2,5 (10),6,8,11,16,18,20,22 (26)-nonane-13,15 7-(1-Hydroxy-3,4-dihydro-2-naphthyl)-1,4,14- triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26] hexacosa-2,5 (10),6,8,11,16,18,20,22 (26)-nonane-13,15 triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26] hexacosa-2,5 (10),6,8,11,16,18,20,22 (26)-nonane-13,15 8-[[4-methyl-3-[[3-[[3-[[2-meth

7-(8-Quinolyl)-1,4,14 - -dione -dione 7-pyridin-3-yl-1,4,14- -dione naphthalene-1,3,5-trisulfonic acid -enoyl] oxy] butanedioic acid

analogs BindingDB identifier BDBM6732 -bio2 BDBM6732 -bio1 BDBM6732 Suramin Chicoric acid

Volume 1 Issue 1 (2024) 122 doi: 10.36922/imo.3731