A Review of the Updated Pharmacophore for the Alpha 5 GABA(A) Benzodiazepine Receptor Model
Table 6
Ligands with potent affinity for 2; 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
QH-II-092
0.07
0.03
0.04
ND
0.17
ND
SH-TSC-2 (BCCT)
0.03
0.0419
0.035
ND
69.32
ND
QH-II-085
0.08
0.06
0.02
ND
0.08
ND
XLI-286
0.051
0.064
0.118
ND
0.684
ND
JYI-57
0.076
0.076
0.131
ND
0.036
ND
QH-II-090 (CGS-8216)
0.05
0.08
0.12
ND
0.25
17
QH-II-077
0.06
0.08
0.05
ND
0.12
4
PWZ-007A
0.11
0.1
0.09
ND
0.2
10
JYI-42
0.257
0.146
0.278
ND
0.256
ND
PWZ-0071
0.23
0.17
0.12
ND
0.44
17.31
SH-I-048A
0.774
0.1723
0.383
ND
0.11
ND
XHE-II-024
0.09
0.18
0.32
14
0.24
11
QH-II-075
0.18
0.21
0.25
ND
1.3
40
XLi-JY-DMH ANX3
3.3
0.58
1.9
ND
4.4
5000
alprazolam
0.8
0.59
1.43
ND
1.54
10000
YT-5
0.421
0.6034
36.06
ND
1.695
ND
BRETAZENIL
0.35
0.64
0.2
ND
0.5
12.7
XLi268 C17H13BrN4
2.8145
0.6862
ND
ND
0.6243
ND
WY-B-15
0.92
0.83
0.58
2080
4.42
646
YT-II
6.932
0.8712
3.518
ND
5.119
Ro15-1788
0.8
0.9
1.05
ND
0.6
148
XLi351 C21H21ClN2OSi
1.507
0.967
ND
ND
1.985
ND
WY-TSC-4 (WYS8)
0.007
0.99
1.63
ND
51.04
ND
XLi352 C18H13ClN2O
1.56
0.991
ND
ND
1.957
ND
DM-II-90 (C17H12N4BrCl)
0.505
1
0.63
ND
0.37
5000
JYI-64 (C17H12N4FBr)
0.305
1.111
0.62
ND
0.87
5000
XLi350 C17H11ClN2O
1.224
1.188
ND
ND
2.9
ND
SPH-121
0.14
1.19
1.72
ND
4
479
MLT-I-70
1.1
1.2
1.1
ND
40.3
1000
OMB-18
3.9
1.2
3.4
1733
0.8
5
6-PBC
0.49
1.21
2.2
ND
2.39
1343
YT-III-271
32.54
1.26
2.35
ND
103
ND
PWZ-009A1
1.34
1.31
1.26
ND
0.84
2.03
DM-II-72 (C15H10N20BrCl)
5000
1.37
ND
ND
2.02
5000
JYI-60 (C17H11N2OF)
3.73
1.635
4.3
ND
1.7
5000
XLI-2TC
3.442
1.673
44.08
ND
1.121
ND
QH-II-082
1.7
1.8
1.6
ND
6.1
100
TC-YT-II-76
101.1
1.897
5.816
ND
11.99
ND
MMB-III-016
3
1.97
2
1074
0.26
211
MMB-III-16
3
1.97
2
1074
0.26
211
XHE-III-06a
1
2
1
5
1.8
37
XHE-III-04
1.2
2
1.1
219
0.4
500
WYS15 C22H20N2O2
3.63
2.02
44.3
ND
76.5
5000
FG8205
0.4
2.08
1.16
ND
1.54
227
JYI-70 (C19H13N4F)
6.3
2.1
ND
ND
0.56
5000
JYI-47
2.759
2.282
0.511
ND
0.427
ND
JYI-49 (C20H12N3O2F4Br)
1.87
2.38
ND
ND
6.7
3390
FLUNITRAZEPAM
2.2
2.5
4.5
ND
2.1
2000
JYI-59 (C22H13N3O2F4)
1.08
2.6
11.82
ND
11.5
5000
Ro15-4513
3.3
2.6
2.5
ND
0.26
3.8
SPH-165
0.63
2.79
4.85
ND
10.4
1150
YT-II-76
95.34
2.797
0.056
ND
0.04
ND
TG-II-82
1.6
2.9
2.8
ND
1
1000
QH-II-080b
3
3.7
4.7
ND
24
1000
TG-4-29
2.8
3.9
2.7
2.1
0.18
3.9
PS-1-34B C20H17N4BrO
ND
4.198
3.928
ND
ND
ND
ZK 93423
4.1
4.2
6
ND
4.5
1000
XHE-II-006a
4.7
4.4
20
1876
89
3531
WY-B-99-1
4.4
4.5
5.58
2000
47
2000
CM-A87
1.62
4.54
14.73
1000
4.61
1000
OMB-19
22
4.6
20
3333
3.5
40
SH-I-085
11.08
4.866
13.75
ND
0.24
ND
BCCE
1.2
4.9
5.7
ND
26.8
2700
JYI-32 (C20H15N3O2BrF)
3.07
4.96
ND
ND
2.92
52.24
XHE-I-038
7.3
5
34
ND
132
1000
SVO-8-30
1.1
5.3
5.3
2.8
0.6
15
SPH-38
2
5.4
10.8
ND
18.5
3000
WYSC1 C16H16N2O2
1.094
5.44
12.3
ND
69.8
21.2
JYI-06 (C23H23N3O4)
16.5
5.48
5000
ND
12.6
5000
XHE-III-49
1.3
5.5
4.2
38.7
11.3
85.1
YT-III-25
2.531
5.786
5.691
ND
0.095
ND
SH-I-04
7.3
6.136
5.1
ND
7.664
ND
XHE-I-093
2
7.1
8.9
1107
20
1162
RY-008
3.75
7.2
4.14
ND
1.11
44.3
DMH-D-053 (C43H30N6O4)
236
7.4
272
5000
194.2
5000
WY-B-09-1
3.99
8
32
1000
461
2000
HJ-I-037
15.07
8.127
28.29
ND
0.818
ND
DMCM
5.69
8.29
4
ND
1.04
134
SH-I-89S
12.78
8.562
8.145
ND
3.23
ND
XLi223 C22H20BrN3O2
14
8.7
18
1000
10
2000
CM-A82a
2.78
8.93
24.51
1000
7.49
1000
QH-II-063
9.4
9.3
31
ND
7.7
3000
9.4
9.3
31
ND
7.7
3000
XHE-II-017
3.3
10
7
258
17
294
TG-4-29
8.3
10.2
6.9
ND
0.4
7.61
MLT-II-16
5.05
10.41
18.4
ND
260
10000
JC184 C13H9BrN2OS
9.606
10.5
ND
ND
6.709
ND
ZG-168
11.2
10.7
9.2
ND
0.47
9.4
XHE-II-073A (R ENRICHED)
5.9
11
10
15
1.18
140
XLI-8TC
21.52
11.01
2.155
ND
4.059
ND
SH-I-030
14.42
11.04
19.09
ND
1.89
ND
XLI-348
13.56
11.17
1.578
ND
82.05
ND
ZG-208
9.7
11.2
10.9
ND
0.38
4.6
YT-TC-3
141.4
11.43
118.1
ND
29.22
ND
YCT-5
2.2
11.46
16.3
ND
200
10000
MLT-II-18
3.4
11.7
11
ND
225
10000
XHE-II-O53-ACID
50.35
11.8
44
ND
5.9
5000
SHU-1-19
4
12
7
48
14
84
RY-067
21
12
10
ND
0.37
42
DM-III-01 (C18H12N3O2Br)
5000
12
ND
ND
4.73
5000
MLT-II-18
3.9
12.2
24.4
ND
210
10000
SH-053-2′F
21.99
12.34
34.9
ND
0.671
ND
WYS13 C20H18N2O3
2.442
13
27.5
ND
163
5000
PWZ-085
4.86
13
8.5
ND
0.55
40
MMB-III-14
13
13
6.9
333
1.1
333
RY-061
17
13
6.7
ND
0.3
31
WZ-113
19.2
13.2
13.4
ND
11.5
300
YT-II-83
32.74
13.22
24.1
ND
3.548
ND
DM-II-30 (C20H13N3O2BrF3)
17.6
13.4
28.51
ND
7.8
5000
LJD-III-15E
1.93
14
19
ND
70.8
1000
YT-III-272
295.9
14.98
10.77
ND
103.3
ND
BCCt
0.72
15
18.9
ND
110.8
5000
XHE-II-006b
3.7
15
12
1897
144
1000
ABECARNIL
12.4
15.3
7.5
ND
6
1000
MLT-II-34
7.04
15.95
22.3
ND
158
1000
MSA-IV-35
2.1
16
21
ND
995
3000
JYI-04 (C21H23N3O3)
28.3
16
ND
ND
0.51
1.57
PS-1-35 C23H22N5OBr
ND
16.03
24.41
ND
ND
ND
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
YT-III-42
382.9
16.83
44.04
ND
9.77
ND
XHE-I-065
7.2
17
18
500
57
500
XHE-II-073B (S-ENRICHED)
11
17
12
33
2.1
269
TJH-IV-51
2.39
17.4
14.5
ND
316
10000
SH-I-047
1710
17.52
1222
ND
1519
ND
XLi343 C20H19ClN2OSi
6.375
17.71
ND
ND
150.5
ND
XHE-II-002
8.3
18
13
3.9
1.5
11
YT-III-38
1461
18.21
14.63
ND
3999
JYI-72 (C22H21N4SiF)
48.5
18.5
ND
ND
11.5
5000
MSR-I-032
6.2
18.7
4
ND
3.3
74.9
JC208 C15H10N2OS
22.42
18.89
ND
ND
5.039
ND
diazepam
14
20
15
ND
11
ND
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 132, 232, 332, 432, 532, and 632 [22, 139]. Data represent the average of at least three determinations with a SEM of ±5%. ND: not determined.
