| Entry |
|
|---|
| Name |
Soquelitinib (USAN) |
|---|
| Formula |
C25H30N4O4S2
|
|---|
| Exact mass |
514.1708
|
|---|
| Mol weight |
514.66
|
|---|
| Structure |
|
|---|
| Efficacy |
Autoimmune disease treatment, IL2 inducible T cell kinase inhibitor |
|---|
| Comment |
Treatment of patients with lymphomas and autoimmune disease
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04660 | T cell receptor signaling pathway |
| hsa04670 | Leukocyte transendothelial migration |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
TEC family
ITK
D12762 Soquelitinib (USAN)
|
|---|
| Other DBs |
|
|---|
| LinkDB |
|
|---|
| KCF data |
ATOM 35
1 N1y N 23.3100 -17.0800
2 C5a C 22.1200 -16.3800
3 C8y C 20.9300 -17.0800
4 O5a O 22.1200 -14.9800
5 C8x C 19.7400 -16.3800
6 C8y C 18.4800 -17.0800
7 C8y C 18.4800 -18.4800
8 C8x C 19.6700 -19.1800
9 C8y C 20.9300 -18.4800
10 O2a O 22.1200 -19.1800
11 C1a C 22.1200 -20.5800
12 C1x C 26.1100 -18.4100
13 C1x C 24.8500 -19.0400
14 C1x C 23.5900 -18.4100
15 N1y N 26.4600 -17.0100
16 C1x C 24.1500 -15.9600
17 C1y C 25.5500 -15.9600
18 C1a C 26.1100 -14.7000
19 C2b C 28.8400 -17.0100
20 C5a C 27.6500 -16.3100
21 O5a O 27.6500 -14.9100
22 C2a C 30.0300 -16.3100
23 C1a C 17.2900 -19.1800
24 S2a S 17.2900 -16.3800
25 C8y C 16.1000 -17.0800
26 S2x S 14.9100 -16.2400
27 C8y C 13.7900 -17.0800
28 N5x N 14.2100 -18.4100
29 C8x C 15.6800 -18.4100
30 N1b N 12.6000 -16.3800
31 C5a C 11.4100 -17.0800
32 C1y C 10.2200 -16.3800
33 O5a O 11.4100 -18.4800
34 C1x C 8.8200 -16.3800
35 C1x C 9.5200 -15.1900
BOND 38
1 1 2 1
2 2 3 1
3 2 4 2
4 3 5 2
5 5 6 1
6 6 7 2
7 7 8 1
8 8 9 2
9 3 9 1
10 9 10 1
11 10 11 1
12 14 1 1
13 12 15 1
14 1 16 1
15 13 14 1
16 15 17 1
17 12 13 1
18 16 17 1
19 17 18 1 #Up
20 19 20 1
21 20 15 1
22 20 21 2
23 19 22 2
24 7 23 1
25 6 24 1
26 24 25 1
27 25 26 1
28 26 27 1
29 27 28 2
30 28 29 1
31 25 29 2
32 27 30 1
33 30 31 1
34 31 32 1
35 31 33 2
36 34 32 1
37 32 35 1
38 35 34 1
|
|---|
