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. 2020 Sep 29;11(20):3214–3232. doi: 10.1021/acschemneuro.0c00304

Table 2. Binding Affinity (pK_i) of Known Compounds 1–19 for DAT, NET, and SERT^m.

	DAT pK_i		NET pK_i		SERT pK_i
compound	exp	pred	exp	pred	exp	pred
1: paroxetine^a^,^k	6.31	5.86	7.4	7.03	10	8.80
2: fluoxetine^a^,^k	5.42	5.5	6.62	5.59	9.1	7.85
3: escitalopram^b^,^k	5.2	5.78	5	6.45	8.7	7.39
4: femoxetine^a^,^k	5.7	6.52	6.12	6.29	7.96	7.76
5: esreboxetine^c^,^k	5.2	5.2	8.98	8.29	6.18	6.47
6: atomoxetine^d^,^k	5.8	6.1	8.30	8.59	7.14	6.88
7: maprotiline^a^,^k	6	5.96	7.95	7.21	5.24	6.62
8: nisoxetine^e^,^l	6.3	6	9.34	8.15	6.8	7.80
9: RTI-31^f^,^k	8.57	8.1	7.4	7.70	7.7	8.18
10: RTI-55^f^,^k	8.41	8.2	7.7	7.33	8.4	7.97
11: fluvoxamine^a^,^k	5.03	6.09	5.89	6.29	8.7	8.97
12: GBR-12909^g^,^l	7.92	7.02	5.9	6.16	6.98	6.96
13: GBR-12935^h^,^k	7.14	7.19	6.2	6.44	5.7	5.88
14: indalpineⁱ^,^k	6	6.22	6.29	7.10	8.76	8.46
15: sertraline^a^,^k	7.60	6	6.38	6.99	9.52	8.56
16: viloxazine^a^,^k	5	6.19	6.81	7.65	4.76	6.65
17: RTI-229^j^,^k			6.22	6.16	6.8	7.19
18: zimelidine^a^,^k	4.93	6.14	5.03	5.77	6.82	6.66
19: RTI-113^j^,^l			5.75	6.04	6.67	6.86

^a

Reference (39).

^b

Reference (41).

^c

Reference (42).

^d

Reference (43).

^e

Reference (44).

^f

Reference (45).

^g

Reference (46).

^h

Reference (47).

ⁱ

Reference (48).

^j

Reference (49).

^k

Binding affinity for human transporters.

^l

Binding affinity for rat transporter.

^m

For each transporter, the experimental and predicted pK_i values are reported.