| Entry |
|
|---|
| Name |
Simepdekinra (USAN) |
|---|
| Formula |
C35H50FN7O5
|
|---|
| Exact mass |
667.3857
|
|---|
| Mol weight |
667.81
|
|---|
| Structure |
|
|---|
| Efficacy |
Anti-inflammatory, IL-17 inhibitor |
|---|
| Comment |
Treatment of interleukin 17 mediated diseases
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04060 | Cytokine-cytokine receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Cytokines and receptors
Cytokines
Interleukins
IL17A
D13089 Simepdekinra (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 48
1 C8x C 16.5900 -15.1200
2 C8y C 16.5900 -16.5200
3 C8x C 17.7800 -17.2200
4 C8x C 19.0400 -16.5200
5 C8y C 19.0400 -15.1200
6 C8y C 17.7800 -14.4200
7 X F 17.7800 -13.0200
8 N1b N 20.2300 -14.4200
9 C5a C 21.4200 -15.1200
10 C1c C 22.6100 -14.4200
11 O5a O 21.4200 -16.5200
12 N1b N 23.8000 -15.1200
13 C1c C 22.6100 -13.0200
14 C1y C 21.4200 -12.3200
15 C1y C 23.8000 -12.3200
16 C5a C 23.8000 -16.5200
17 C8y C 24.9900 -17.2200
18 O5a O 22.6100 -17.2200
19 C8x C 25.0081 -18.6355
20 C8x C 26.2878 -19.0934
21 N5x N 27.1428 -18.0094
22 N4y N 26.3837 -16.8456
23 C1x C 25.2000 -12.3200
24 C1x C 24.5000 -11.1300
25 C1x C 20.0200 -12.3200
26 C1x C 20.7200 -11.1300
27 C1c C 15.4000 -17.2200
28 C1c C 14.2100 -16.5200
29 C1a C 15.4000 -18.6200
30 N1b N 14.2100 -15.1200
31 C5a C 13.0200 -17.2200
32 N1y N 13.0200 -18.6200
33 C1x C 11.8300 -19.3200
34 C1y C 11.8300 -20.7200
35 N1y N 13.0200 -21.4200
36 C1x C 14.2100 -20.7200
37 C1x C 14.2100 -19.3200
38 C1a C 13.0200 -22.8200
39 O5a O 11.8300 -16.5200
40 C5a C 13.0200 -14.4200
41 O5a O 11.8300 -15.1200
42 C1c C 13.0200 -13.0200
43 O2a O 11.8300 -12.3200
44 C1a C 14.2100 -12.3200
45 C1a C 10.6400 -13.0200
46 C1a C 10.6400 -21.4200
47 C1b C 26.8765 -15.5572
48 C1a C 28.2650 -15.3357
BOND 52
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 6 7 1
8 5 8 1
9 8 9 1
10 9 10 1
11 9 11 2
12 10 12 1
13 10 13 1 #Down
14 13 14 1
15 13 15 1
16 12 16 1
17 16 17 1
18 16 18 2
19 17 19 2
20 19 20 1
21 20 21 2
22 21 22 1
23 17 22 1
24 15 23 1
25 23 24 1
26 24 15 1
27 25 14 1
28 14 26 1
29 26 25 1
30 2 27 1
31 27 28 1
32 27 29 1 #Down
33 28 30 1 #Down
34 28 31 1
35 31 32 1
36 32 33 1
37 33 34 1
38 34 35 1
39 35 36 1
40 36 37 1
41 32 37 1
42 35 38 1
43 31 39 2
44 30 40 1
45 40 41 2
46 40 42 1
47 42 43 1
48 42 44 1 #Up
49 43 45 1
50 34 46 1 #Down
51 22 47 1
52 47 48 1
|
|---|
