TABLE 1.

ENT1 substrate pharmacophore mapping with corresponding fit and estimated K_t values, and reported literature reported K_t values

Compound	Fit Value	Estimate Kt	Reported Kt
		µM	µM
Decitabine	5.91932	7.27743	0.75–1 (Ueda et al., 2020), 1.09 (Ueda et al., 2015)
Mizoribine	5.6915	12.297	N/A (Ishida et al., 2009)
Ribavirin	5.58548	15.6973	70 (Choi et al., 2015)
Fludarabine	5.52084	18.2161	107 (King et al., 2006)
Adenosine	5.51127	18.622	40 (Molina-Arcas et al., 2009), 11–40 (Boswell-Casteel and Hays, 2017)
Trifluridine	5.39219	24.4968	710 (Takahashi et al., 2018)
Cytarabine	5.32892	28.3385	540 (White et al., 1987), 383 (Wiley et al., 1983)
Cytidine	5.32892	28.3385	580 (Molina-Arcas et al., 2009), 21–580 (Boswell-Casteel and Hays, 2017)
Tecadenoson	5.31673	29.1452	24 (Lepist et al., 2013)
Azacitadine	5.3162	29.1807	N/A (Hummel-Eisenbeiss et al., 2013)
Cladribine	5.21138	37.1463	23 (King et al., 2006)
Clofarabine	5.09363	48.7156	108 (King et al., 2006)
Telbivudine	4.20054	380.854	N/A
Thymidine	4.20054	380.854	N/A
Guanosine	4.05191	536.28	140 (Molina-Arcas et al., 2009), 48–140 (Boswell-Casteel and Hays, 2017)
GS-9667	3.9884	620.728	N/A
Inosine	3.6862	1244.8	170 (Pastor-Anglada and Casado, 2006), 29–170 (Boswell-Casteel and Hays, 2017)
Ticagrelor	3.58954	1555.09	N/A
Clevudine	3.3123	2944.43	N/A
Nelarabine	2.92469	7188	N/A
Gemcitabine	2.7449	10,874.4	500–1500 (Hioki et al., 2018), 1.8–5.4 (Baer et al., 1992), 329 (Mackey et al., 1998), 160 (Mackey et al., 1999)
Aciclovir	2.56893	16,306.9	N/A
Capecitabine	2.33461	27,969.8	N/A
Dipyridamole	0.108913	4.70313e+06	N/A
Rabacfosadine	0.0574308	5.29504e+06	N/A

N/A, not available.