A Review of the Updated Pharmacophore for the Alpha 5 GABA(A) Benzodiazepine Receptor Model
Table 9
Ligands with potent affinity for ; ligands bound with values <20 nM at this subtype. The structures of these ligands are in the Ph.D. thesis of Clayton (2011) [22].
Cook code
JYI-57
0.076
0.076
0.131
ND
0.036
ND
YT-II-76
95.34
2.797
0.056
ND
0.04
ND
QH-II-085
0.08
0.06
0.02
ND
0.08
ND
YT-III-25
2.531
5.786
5.691
ND
0.095
ND
SH-I-048A
0.774
0.1723
0.383
ND
0.11
ND
QH-II-077
0.06
0.08
0.05
ND
0.12
4
DM-239
1.5
ND
0.53
ND
0.14
6.89
QH-II-092
0.07
0.03
0.04
ND
0.17
ND
TG-4-29
2.8
3.9
2.7
2.1
0.18
3.9
SH-I-75
1487
989.9
773
ND
0.1825
ND
PWZ-007A
0.11
0.1
0.09
ND
0.2
10
XHE-II-024
0.09
0.18
0.32
14
0.24
11
SH-I-085
11.08
4.866
13.75
ND
0.24
ND
MMB-II-90
20
24
5.7
9
0.25
36
QH-II-090 (CGS-8216)
0.05
0.08
0.12
ND
0.25
17
JYI-42
0.257
0.146
0.278
ND
0.256
ND
MMB-III-016
3
1.97
2
1074
0.26
211
MMB-III-16
3
1.97
2
1074
0.26
211
Ro15-4513
3.3
2.6
2.5
ND
0.26
3.8
DM-215
6.74
ND
7.42
ND
0.293
8.28
XLI-317
60.24
24.05
4.562
ND
0.295
ND
RY-061
17
13
6.7
ND
0.3
31
ZG-234
7.25
22.14
9.84
ND
0.3
5.25
PZII-028
0.2
ND
0.2
ND
0.32
1.9
RY-067
21
12
10
ND
0.37
42
DM-II-90 (C17H12N4BrCl)
0.505
1
0.63
ND
0.37
5000
ZG-208
9.7
11.2
10.9
ND
0.38
4.6
XHE-III-04
1.2
2
1.1
219
0.4
500
TG-4-29
8.3
10.2
6.9
ND
0.4
7.61
RY-024 C19H19N3O3
26.9
26.3
18.7
ND
0.4
5.1
JYI-47
2.759
2.282
0.511
ND
0.427
ND
PWZ-0071
0.23
0.17
0.12
ND
0.44
17.31
CM-E09b
20
22
19
55
0.45
69
ZG-168
11.2
10.7
9.2
ND
0.47
9.4
RY-080 C17H15N3O3
28.4
21.4
25.8
5.3
0.49
28.8
BRETAZENIL
0.35
0.64
0.2
ND
0.5
12.7
CM-E10
23
26
14
215
0.51
96
JYI-04 (C21H23N3O3)
28.3
16
ND
ND
0.51
1.57
PZII-029
0.34
ND
0.79
ND
0.52
10
PWZ-085
4.86
13
8.5
ND
0.55
40
JYI-70 (C19H13N4F)
6.3
2.1
ND
ND
0.56
5000
CM-D44
34.3
56.3
20.7
0.33
0.57
0.92
SVO-8-30
1.1
5.3
5.3
2.8
0.6
15
Ro15-1788
0.8
0.9
1.05
ND
0.6
148
XLi268 C17H13BrN4
2.8145
0.6862
ND
ND
0.6243
ND
ZG-63A
17.3
21.6
29.1
ND
0.65
4
SH-053-2′F
21.99
12.34
34.9
ND
0.671
ND
XLI-286
0.051
0.064
0.118
ND
0.684
ND
SH-I-S66
22.93
30.36
55.26
ND
0.69
ND
RY-076
26
27
13
ND
0.7
22
DM-173
13.1
ND
38.1
ND
0.78
118
OMB-18
3.9
1.2
3.4
1733
0.8
5
HJ-I-037
15.07
8.127
28.29
ND
0.818
ND
PWZ-009A1
1.34
1.31
1.26
ND
0.84
2.03
ZG69A
6.8
16.3
9.2
ND
0.85
54.6
ZG-69a (Ro15-1310)
6.8
16.3
9.2
ND
0.85
54.6
JYI-64 (C17H12N4FBr)
0.305
1.111
0.62
ND
0.87
5000
SVO-8-14
8
25
8
6.9
0.9
14
JYI-03 (C21H21N3O3)
185.4
107
ND
ND
0.954
3.34
TG-II-82
1.6
2.9
2.8
ND
1
1000
RY-053
49
29
15
ND
1
46
YT-6
15.31
87.8
60.49
ND
1.039
ND
DMCM
5.69
8.29
4
ND
1.04
134
PWZ-096
11.1
36
16.9
ND
1.07
51.5
MMB-III-14
13
13
6.9
333
1.1
333
YT-III-23
19.83
23.65
19.87
ND
1.105
ND
RY-008
3.75
7.2
4.14
ND
1.11
44.3
XLI-2TC
3.442
1.673
44.08
ND
1.121
ND
XHE-II-073A (R ENRICHED)
5.9
11
10
15
1.18
140
QH-II-075
0.18
0.21
0.25
ND
1.3
40
RY-054
59
44
27
ND
1.3
126
TG-4-39
1.6
34
24
5.6
1.4
23
XHE-II-002
8.3
18
13
3.9
1.5
11
RY-031 (RY-10)
20.4
27
26.1
ND
1.5
176
FG8205
0.4
2.08
1.16
ND
1.54
227
alprazolam
0.8
0.59
1.43
ND
1.54
1000
XHE-III-13
7.3
ND
7.1
880
1.6
311
CM-D45 C19H21N3O4
90.5
65.5
30.3
0.15
1.65
0.23
RY-098
10.1
22.2
16.5
ND
1.68
100
YT-5
0.421
0.6034
36.06
ND
1.695
ND
JYI-60 (C17H11N2OF)
3.73
1.635
4.3
ND
1.7
5000
RY-033
14.8
56
25.3
ND
1.72
22.9
XHE-III-06a
1
2
1
5
1.8
37
SH-I-030
14.42
11.04
19.09
ND
1.89
ND
XLi352 C18H13ClN2O
1.56
0.991
ND
ND
1.957
ND
XLi351 C21H21ClN2OSi
1.507
0.967
ND
ND
1.985
ND
XHE-III-14
2.6
ND
10
13
2
7
DM-II-72 (C15H10N20BrCl)
5000
1.37
ND
ND
2.02
5000
XHE-II-073B (S-ENRICHED)
11
17
12
33
2.1
269
FLUNITRAZEPAM
2.2
2.5
4.5
ND
2.1
2000
XHE-III-74
77
105
38
0.42
2.2
5.8
SVO-8-67
7
41
26
15
2.3
191
6-PBC
0.49
1.21
2.2
ND
2.39
1343
RY-058
86
40
85
ND
2.4
150
ZG-224
17.1
33.7
50
ND
2.5
31.7
RY-066
83
60
48
ND
2.6
180
RY-023 C22H27N3O3Si
197
142.6
255
7.8
2.61
58.6
XLi350 C17H11ClN2O
1.224
1.188
ND
ND
2.9
ND
JYI-32 (C20H15N3O2BrF)
3.07
4.96
ND
ND
2.92
52.24
SH-I-89S
12.78
8.562
8.145
ND
3.23
ND
MSR-I-032
6.2
18.7
4
ND
3.3
74.9
OMB-19
22
4.6
20
3333
3.5
40
ZG-213
12.8
49.8
30.2
ND
3.5
22.5
YT-II-83
32.74
13.22
24.1
ND
3.548
ND
RY-059
89
70
91
ND
3.7
301
SPH-121
0.14
1.19
1.72
ND
4
479
RY-047
200
124
79
ND
4
340
XLI-8TC
21.52
11.01
2.155
ND
4.059
ND
YT-I-38
945.9
326.8
245.9
ND
4.07
ND
DM-146
6.44
ND
148
ND
4.23
247
CM-B44 (ss)
32
43
12
379
4.3
485
CM-B47
32
63
34
2007
4.4
717
XLi-JY-DMH ANX3
3.3
0.58
1.9
ND
4.4
5000
WY-B-15
0.92
0.83
0.58
2080
4.42
646
ZK 93423
4.1
4.2
6
ND
4.5
1000
JYI-12 (C19H16N3O3F3)
91
39
ND
ND
4.5
6.8
CM-A87
1.62
4.54
14.73
1000
4.61
1000
DM-III-01 (C18H12N3O2Br)
5000
12
ND
ND
4.73
5000
RY-057
73
85
97
ND
4.8
333
JYI-15 (C19H14N3O3F3)
205
812
ND
ND
4.8
22
CM-B31i (ss)
90
184
78
18
4.9
121
RY-079
121.1
141.9
198.4
159
5
113.7
JC208 C15H10N2OS
22.42
18.89
ND
ND
5.039
ND
YT-II
6.932
0.8712
3.518
ND
5.119
ND
XLi270 C19H14N4
36.39
25.81
ND
ND
5.291
ND
XHE-I-051
35
39
42
ND
5.3
979
MMB-II-87
200
333
107
109
5.4
333
XLI-210
231
661
2666
ND
5.4
54.22
XHE-II-O53-ACID
50.35
11.8
44
ND
5.9
5000
ABECARNIL
12.4
15.3
7.5
ND
6
1000
RY-I-31
10
45
19
ND
6
1000
QH-II-082
1.7
1.8
1.6
ND
6.1
100
SH-TSC-1 (PWZ-029)
362.4
180.3
328.2
ND
6.185
ND
XHE-II-065
1000
409
216
37
6.4
175
JYI-49 (C20H12N3O2F4Br)
1.87
2.38
ND
ND
6.7
3390
JC184 C13H9BrN2OS
9.606
10.5
ND
ND
6.709
ND
QH-II-066
76.3
42.1
47.4
2000
6.8
3000
XLI-381
619.9
285.6
3639
ND
7.051
ND
RY-071
19
56
91
ND
7.2
266
RY-I-28
283
318
102
ND
7.2
61
CM-A82a
2.78
8.93
24.51
1000
7.49
1000
YT-III-31
36.39
67.85
129.7
ND
7.59
ND
SH-I-04
7.3
6.136
5.1
ND
7.664
ND
QH-146
0.49
ND
0.76
ND
7.7
1000
QH-II-063
9.4
9.3
31
ND
7.7
3000
JC221 ANX1
106.175
49.405
182
ND
7.7495
362
DM-II-30 (C20H13N3O2BrF3)
17.6
13.4
28.51
ND
7.8
5000
SH-TS-CH3
107.2
50.09
20.95
ND
8.068
ND
RY-073
156
88
122
ND
8.5
267
SVO-8-20
11
40
28
19
8.6
138
SHU-221-1
66
41
43
3000
9
3000
YT-III-231
51.09
61.46
26.34
ND
9.124
ND
CM-E09a
176
192
122
490
9.2
718
DM-139
5.8
ND
169
ND
9.25
325
YT-III-42
382.9
16.83
44.04
ND
9.77
ND
CD-214
16.4
48.2
42.5
ND
9.8
168
XHE-III-24
0.25
ND
8
222
10
328
XLi223 C22H20BrN3O2
14
8.7
18
1000
10
2000
SPH-165
0.63
2.79
4.85
ND
10.4
1150
JYI-01 (C19H20N3O3Br)
59.2
159
96
ND
10.6
2.88
diazepam
14
20
15
ND
11
ND
XHE-III-49
1.3
5.5
4.2
38.7
11.3
85.1
WZ-113
19.2
13.2
13.4
ND
11.5
300
JYI-59 (C22H13N3O2F4)
1.08
2.6
11.82
ND
11.5
5000
JYI-72 (C22H21N4SiF)
48.5
18.5
ND
ND
11.5
5000
TC-YT-II-76
101.1
1.897
5.816
ND
11.99
ND
JYI-10 (C17H13N3O3F3Br)
5000
368
ND
ND
12.3
23
WZ-069
40
30.5
38.5
ND
12.6
1000
JYI-06 (C23H23N3O4)
16.5
5.48
5000
ND
12.6
5000
RY-072
220
150
184
ND
12.7
361
JYI-14 (C17H14N3O3F3)
32
25
ND
ND
13
565
XHE-II-053
287
45
96
1504
13.8
1000
Xli-347 C34H28N6O7
828.05
690.2
ND
ND
13.87
ND
SHU-1-19
4
12
7
48
14
84
CM-C28 (SR)
176
752
244
290
14
141
CM-E11
333
308
161
394
14
750
XHE-II-012
49
24
31
1042
14
2038
MMB-III-018
117
140
78
3500
14
976
MMB-III-18
117
140
78
3500
14
976
CM-B31c (ss)
118
319
173
37
15
137
CM-B45
230
557
336
265
15
230
XLI-093
1000
1000
858
1550
15
2000
DM-II-20 (C22H14N3O2F3)
54.3
27.14
35.68
ND
15.35
5000
XLi269 C22H22N4Si
221.8
154.2
ND
ND
15.51
ND
SH-O53-S-CH3-2′F
350
141
1237
ND
16
5000
JYI-13 (C21H16N3O4F3)
5000
63.7
ND
ND
16
8.38
CM-B34
472
451
223
114
17
175
XHE-II-017
3.3
10
7
258
17
294
JC222 C16H12N2OS
86.7
45.11
ND
ND
17.63
ND
SPH-38
2
5.4
10.8
ND
18.5
3000
WZ-070
72.7
30.7
53.2
ND
18.6
300
RY-069
692
622
506
ND
19
1000
SH-053-2′F-S-CH3
468.2
33.27
291.5
ND
19.2
ND
XHE-I-093
2
7.1
8.9
1107
20
1162
Affinity of compounds at /BzR recombinant subtypes was measured by competition for [3H]flunitrazepam or [3H] Ro15-4513 binding to HEK cell membranes expressing human receptors of compositions α1β3γ2, α2β3γ2, α3β3γ2, α4β3γ2, α5β3γ2, and α6β3γ2 [22, 139]. Data represent the average of at least three determinations with a SEM of ±5%. ND: not determined.
