. 2019 Sep 3;9:12710. doi: 10.1038/s41598-019-49094-0

Table 2.

The K_{d_obs} and K_{d_intr} values (nM) for interactions between inhibitor and three CA proteins: CA II, CA VI-mimic, and CA VI.

Inhibitor	Lab. name	pK_{a_SA}	K _{d_ obs} (nM)			K _{d_ intr} (nM)
Inhibitor	Lab. name	pK_{a_SA}	CA II	CA VI-mimic	CA VI	CA II	CA VI-mimic	CA VI
1.	TFS	6.02	20	33	14	8.0	15	1.2
2.	EZA	7.82	1.3 (<5.0)	17 (<54)	33 (<54)	0.073	1.1	0.40
3.	MZM	6.86	100	330	830	27	97	44
4.	VD10-9	8.12	46	130	430	1.4	4.7	2.7
5.	VD10-12	8.61	18	100	1100	0.19	1.2	2.4
6.	VD10-13	8.14	11	130	200	0.32	4.2	1.2
7.	VD10-14	8.84	91	330	1000	0.57	2.4	1.3
8.	VD10-16	8.47	9.1	200	1200	0.13	3.3	3.7
9.	VD10-18	7.80	3.4	140	200	0.20	9.8	2.5
10.	VD10-35	7.28	17	130	67	2.5	22	2.1
11.	VD10-39b	7.85	83	140	130	4.6	8.8	1.5
12.	VD10-45	7.69	5.8	140	140	0.43	12	2.2
13.	VD10-49	7.83	0.65	110	200	0.037	7.2	2.3
14.	VD10-50	8.02	9.6 (<43)	330 (140)	1000 (630)	0.37	15	7.9
15.	VD11-9	8.05	1.7	100	400	0.061	4.1	3.0
16.	VD11-36	10.1	12	500	1100	0.0039	0.20	0.077
17.	VD11-67	8.67	5900	100 000	100 000	55	1000	190
18.	VD11-51	7.07	3.3	130	160	0.68	31	6.6
19.	VD11-56	7.97	20	330	500	0.86	16	4.4
20.	VD11-71	8.67	500	2500	3300	4.6	26	6.3
21.	VD12-04	8.67	1800	3300	20 000	17	35	38
22.	VD12-05	8.15	2.2	50	140	0.065	1.7	0.86
23.	VD12-10	10.2	25 (<36)	500 (200)	830 (3900)	0.0070	0.16	0.048
24.	VD12-17	8.67	1300	5000	11 000	12	52	21
25.	VD11-4-2	8.01	56	100	67	2.2	4.5	0.54
26.	VD11-10	7.22	1.2	67	140	0.21	13	4.8
27.	VD11-16	7.87	35	1000	2000	1.9	59	22
28.	VD11-17	7.87	50	140	330	2.6	8.5	3.6
29.	VD11-28	7.87	6.7	200	110	0.35	12	1.2
30.	VD11-31	9.96	140	1000	5000	0.070	0.55	0.50
31.	VD11-39	7.87	33	2000	1000	1.8	120	11
32.	VD11-61	8.53	3.3	140	330	0.042	2.1	0.87
33.	E46	8.90	50	50	200	0.28	0.31	0.23
34.	E11-6	8.70	5.6	330	1100	0.048	3.3	2.0
35.	E11-11	9.40	1000	2000	13 000	1.8	4.0	4.5
36.	E11-12	8.90	8.5	500	5000	0.047	3.1	5.7
37.	E11-14	8.90	7.1	330	3300	0.039	2.1	3.8
38.	E11-15	9.40	560	1300	5000	0.98	2.5	1.8
39.	E11-18	8.90	28 (<54)	500 (300)	2500 (1600)	0.15	3.1	2.8
40.	E11-37	9.60	3600	3300	6700	4.0	4.2	1.5
41.	E11-36	8.30	8.3	500	3300	0.16	12	14
42.	E11-52	8.70	2.9	330	1400	0.025	3.3	2.5
43.	E11-53	9.60	1700	3300	10 000	1.9	4.2	2.3
44.	E11-57	9.60	140	500	3300	0.16	0.63	0.75
45.	E11-60	8.70	250	500	3300	2.2	4.9	5.9
46.	E11-64	9.40	100	1100	17 000	0.16	2.2	5.5

The observed inhibitor affinities for CA VI-mimic were obtained experimentally by FTSA (pH 7.0, 37 °C), whereas the intrinsic parameters were calculated from the corresponding observed data using pK_a of 7.0 for CA VI-mimic at 37 °C as explained in the methods part. The standard error of K_d measurements is ±2-fold. The pK_a values of applied sulfonamide amino group (pK_{a_SA}) and inhibitor affinities towards CA II and CA VI have been already reported^58,86. Dissociation constants K_ds of selected compounds were confirmed by SFA (pH 7.5). Experiments were performed at 23 °C and observed K_ds were extrapolated to 37 °C using van’t Hoff equation when enthalpy of binding is −42 kJ/mol. The values at 37 °C are given in parentheses. The determined K_ds at 23 °C are given in Table S2.