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Table 1 The nineteen top-scoring compounds purchased and tested in vitro

From: Discovery of vanoxerine dihydrochloride as a CDK2/4/6 triple-inhibitor for the treatment of human hepatocellular carcinoma

Compounds name ZINC ID Average idock score(kcal/mol) MW (g/Mol) Clinic usage Refs
Monatepil 1,851,142 − 9.57 475.62 Ca2 + channel antagonist Ikeno et al. (1998)
Fluazuron 2,570,819 − 10.05 506.21 Insecticides Bull et al. (1996)
Temafloxacin 9,133,461 − 9.58 417.38 Difluoro quinolone antimicrobial agent Chin et al. (1988)
Ketanserin 537,877 − 9.36 545.51 A selective 5-HT2 receptor antagonist Nueten et al. 1981)
Talniflumate 1,844,627 − 10.08 414.33 Inhibitor of humancalcium-activated chloride channels Donnelly and Rogers (2003)
Altanserin 26,174,383 − 9.58 411.49 The selective 5-hydroxytryptamine2 (5-HT2) receptor antagonist Sietnieks 1985)
Dutasteride 3,932,831 − 9.58 528.53 Selective inhibition of type 2 5alpha-reductase Bramson et al. 1997)
Mizolastine 13,831,810 − 9.48 432.49 Selective H1-receptor blocker Danjou et al. (1992)
Vanoxerine dihydrochloride 22,034,135 − 8.83 523.49 Inhibitor of uptake of dopamine and norepinephrine Nagase et al. (1987a)
  1. An idock score is the estimated binding free energy (kcal/mol units). Negative value implies a high predicted binding affinity
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