| Entry |
|
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| Name |
Bexobrutideg (USAN) |
|---|
| Formula |
C42H54N12O5
|
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| Exact mass |
806.4340
|
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| Mol weight |
806.96
|
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| Structure |
|
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| Efficacy |
Antineoplastic, Autoimmune disease treatment, Bruton's tyrosine kinase degrader |
|---|
| Comment |
Treatment of B-cell malignancies and autoimmune diseases
|
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| Target |
|
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| Pathway |
| hsa04662 | B cell receptor signaling pathway |
|
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| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Non-receptor tyrosine kinases
TEC family
BTK
D13115 Bexobrutideg (USAN)
|
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| Other DBs |
|
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| LinkDB |
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| KCF data |
ATOM 59
1 N1x N 42.2100 -24.9900
2 C5x C 42.2100 -26.3900
3 C1x C 41.0200 -27.0900
4 C1x C 39.7600 -26.3900
5 C1y C 39.7600 -24.9900
6 C5x C 41.0200 -24.2900
7 O5x O 43.4000 -27.0900
8 O5x O 41.0200 -22.8900
9 N1b N 38.5700 -24.2900
10 C5a C 37.3800 -24.9900
11 C8y C 36.2600 -24.2900
12 O5a O 37.3800 -26.3900
13 C8x C 35.0700 -24.9900
14 C8x C 33.8100 -24.2900
15 C8y C 33.8100 -22.8900
16 C8x C 35.0000 -22.1900
17 N5x N 36.2600 -22.8900
18 N1y N 32.6200 -22.1900
19 C1x C 31.4300 -22.8900
20 C1x C 30.1700 -22.1900
21 C1y C 30.1700 -20.7900
22 C1x C 31.3600 -20.0900
23 C1x C 32.6200 -20.7900
24 C1b C 28.9800 -20.0900
25 N1y N 27.7900 -20.7900
26 C1x C 27.7900 -22.1900
27 C1x C 26.5300 -22.8900
28 C1y C 25.3400 -22.1900
29 C1x C 25.3400 -20.7900
30 C1x C 26.5300 -20.0900
31 C8y C 24.1500 -22.8900
32 C8x C 24.1500 -24.2900
33 C8x C 22.8900 -24.9900
34 C8y C 21.7000 -24.2900
35 C8x C 21.7000 -22.8900
36 C8x C 22.8900 -22.1900
37 N1b N 20.5100 -24.9900
38 C8y C 19.2919 -24.2999
39 N5x N 19.3503 -22.8906
40 C8y C 18.1321 -22.2006
41 C8x C 16.9255 -22.9106
42 N5x N 16.9371 -24.3199
43 C8y C 18.1553 -25.0099
44 C5a C 18.1146 -26.3889
45 O5a O 16.8936 -27.0467
46 N1a N 19.3175 -27.1316
47 N1y N 18.1205 -20.7900
48 C1x C 19.3342 -20.0759
49 C1y C 19.3226 -18.6759
50 C1x C 18.1044 -17.9860
51 C1x C 16.8907 -18.7001
52 C1x C 16.9023 -20.1001
53 N1y N 20.5221 -17.9713
54 C5x C 21.8513 -18.3911
55 N1y N 22.6638 -17.2543
56 C1x C 21.8337 -16.1303
57 C1x C 20.5082 -16.5724
58 C1a C 24.0798 -17.2437
59 O5x O 22.2992 -19.7325
BOND 66
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 1
7 2 7 2
8 6 8 2
9 5 9 1 #Down
10 9 10 1
11 10 11 1
12 10 12 2
13 11 13 2
14 13 14 1
15 14 15 2
16 15 16 1
17 16 17 2
18 11 17 1
19 15 18 1
20 18 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 22 23 1
25 18 23 1
26 21 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 29 30 1
33 25 30 1
34 28 31 1
35 31 32 2
36 32 33 1
37 33 34 2
38 34 35 1
39 35 36 2
40 31 36 1
41 34 37 1
42 37 38 1
43 38 39 2
44 39 40 1
45 40 41 2
46 41 42 1
47 42 43 2
48 38 43 1
49 43 44 1
50 44 45 2
51 44 46 1
52 40 47 1
53 47 48 1
54 48 49 1
55 49 50 1
56 50 51 1
57 51 52 1
58 47 52 1
59 49 53 1 #Up
60 53 54 1
61 54 55 1
62 55 56 1
63 56 57 1
64 53 57 1
65 55 58 1
66 54 59 2
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