| Entry |
|
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| Name |
Zilurgisertib fumarate (USAN) |
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| Formula |
C30H38N4O3. C4H4O4. 2H2O
|
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| Exact mass |
654.3265
|
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| Mol weight |
654.75
|
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| Structure |
|
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| Remark |
|
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| Efficacy |
ALK2 protein activity inhibitor |
|---|
| Comment |
Treatment of fibrodysplasia ossificans progressiva; Treatment of anemia due to myeloproliferative or myelodysplatic hematological disorders
|
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| Target |
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| Pathway |
| hsa04060 | Cytokine-cytokine receptor interaction |
| hsa04550 | Signaling pathways regulating pluripotency of stem cells |
|
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| Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Receptor serine/threonine kinases (RSTK)
TGFBR1 family
ACVR1 (ALK2)
D12548 Zilurgisertib fumarate (USAN)
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| Other DBs |
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| LinkDB |
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| KCF data |
ATOM 47
1 O2x O 9.0233 -14.5492
2 C1x C 9.0233 -15.9482
3 C1x C 10.2124 -16.6477
4 C1y C 11.4715 -15.9482
5 C1x C 11.4715 -14.5492
6 C1x C 10.2124 -13.8497
7 N1y N 12.5907 -16.6477
8 C1x C 12.7306 -18.0466
9 C1y C 14.0596 -18.3264
10 C1z C 14.8290 -17.1373
11 C1x C 13.8497 -16.0881
12 C1x C 15.5285 -18.3264
13 C8x C 16.0181 -15.0388
14 C8y C 16.0181 -16.4378
15 C8x C 17.2072 -17.1373
16 C8x C 18.4663 -16.4378
17 C8y C 18.4663 -15.0388
18 C8x C 17.2072 -14.3394
19 C8y C 19.6554 -14.3394
20 C8x C 20.9145 -15.0388
21 C8y C 22.1036 -14.3394
22 C8y C 22.1036 -12.9404
23 N5x N 20.8445 -12.2409
24 C8x C 19.6554 -12.9404
25 N1a N 23.2927 -12.2409
26 C5a C 23.2927 -15.0388
27 O5a O 24.5518 -14.3394
28 N1b N 23.2927 -16.4378
29 C1z C 24.5518 -17.1373
30 C1x C 24.5518 -18.5363
31 C1x C 25.8109 -19.2357
32 C1z C 27.0000 -18.5363
33 C1x C 27.0000 -17.1373
34 C1x C 25.7409 -16.4378
35 O1a O 28.1891 -19.2357
36 C1x C 25.2513 -18.3264
37 C1x C 26.3005 -17.3471
38 C6a C 31.4300 -13.9300
39 C2b C 32.6424 -14.6300
40 O6a O 30.2176 -14.6300
41 O6a O 31.4300 -12.5300
42 C2b C 33.8379 -13.9396
43 C6a C 35.0253 -14.6251
44 O6a O 36.2165 -13.9371
45 O6a O 35.0255 -16.0298
46 O0 O 33.3200 -19.0400
47 O0 O 36.4700 -18.9700
BOND 50
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 4 7 1
8 7 8 1
9 8 9 1
10 9 10 1
11 10 11 1
12 7 11 1
13 9 12 1
14 12 10 1
15 13 14 2
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 13 18 1
21 10 14 1 #Up
22 17 19 1
23 19 20 2
24 20 21 1
25 21 22 2
26 22 23 1
27 23 24 2
28 19 24 1
29 22 25 1
30 21 26 1
31 26 27 2
32 26 28 1
33 28 29 1
34 29 30 1
35 30 31 1
36 31 32 1
37 32 33 1
38 33 34 1
39 29 34 1
40 32 35 1
41 29 36 1
42 32 37 1
43 37 36 1
44 38 39 1
45 38 40 1
46 38 41 2
47 39 42 2
48 42 43 1
49 43 44 1
50 43 45 2
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