| Entry |
|
|---|
| Name |
Mocetinostat (USAN/INN) |
|---|
| Formula |
C23H20N6O
|
|---|
| Exact mass |
396.1699
|
|---|
| Mol weight |
396.44
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, Histone deacetylase inhibitor |
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
Histone deacetylase
HDAC1
D09641 Mocetinostat (USAN/INN)
HDAC2
D09641 Mocetinostat (USAN/INN)
HDAC3
D09641 Mocetinostat (USAN/INN)
HDAC8
D09641 Mocetinostat (USAN/INN)
HDAC11
D09641 Mocetinostat (USAN/INN)
|
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| Other DBs |
|
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| KCF data |
ATOM 30
1 C8x C 13.2300 -26.6000
2 C8x C 13.2300 -25.2000
3 N5x N 14.4200 -24.5000
4 C8x C 15.6800 -25.2000
5 C8y C 15.6800 -26.6000
6 C8x C 14.4200 -27.3000
7 C8y C 16.8700 -27.3000
8 N5x N 18.0600 -26.6000
9 C8y C 19.3200 -27.3000
10 N5x N 19.3200 -28.7000
11 C8x C 18.1300 -29.4000
12 C8x C 16.8700 -28.7000
13 N1b N 20.5100 -26.6000
14 C1b C 21.7000 -27.3000
15 C8y C 22.8900 -26.6000
16 C8x C 22.8900 -25.2000
17 C8x C 24.1500 -24.5000
18 C8y C 25.3400 -25.2000
19 C8x C 25.3400 -26.6000
20 C8x C 24.1500 -27.3000
21 C5a C 26.5300 -24.5000
22 N1b N 27.7200 -25.2000
23 O5a O 26.5300 -23.1000
24 C8y C 28.9100 -24.5000
25 C8x C 28.9100 -23.1000
26 C8x C 30.1700 -22.4000
27 C8x C 31.3600 -23.1000
28 C8x C 31.3600 -24.5000
29 C8y C 30.1700 -25.2000
30 N1a N 30.1700 -26.6000
BOND 33
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 5 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 10 11 1
12 11 12 2
13 7 12 1
14 9 13 1
15 13 14 1
16 14 15 1
17 15 16 2
18 16 17 1
19 17 18 2
20 18 19 1
21 19 20 2
22 15 20 1
23 18 21 1
24 21 22 1
25 21 23 2
26 22 24 1
27 24 25 2
28 25 26 1
29 26 27 2
30 27 28 1
31 28 29 2
32 24 29 1
33 29 30 1
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