Entry |
|
Name |
Molibresib besylate (USAN) |
Formula |
C22H22ClN5O2. C6H6O3S
|
Exact mass |
581.15
|
Mol weight |
582.0704
|
Structure |
|
Remark |
|
Efficacy |
Antineoplastic |
Target |
|
Brite |
Target-based classification of drugs [BR:br08310]
Protein kinases
Serine/threonine kinases
Other
BRD4
D11347 Molibresib besylate (USAN)
|
Other DBs |
|
KCF data |
ATOM 40
1 C2y C 17.1797 -16.4785
2 C8y C 16.3383 -15.3566
3 C8y C 16.6889 -14.0242
4 N4y N 17.9510 -13.3230
5 N2x N 18.5821 -16.4785
6 C8y C 19.1431 -14.0242
7 C1y C 19.4236 -15.4267
8 C8y C 16.4785 -17.7407
9 C8x C 17.1797 -18.9327
10 C8x C 15.0761 -17.7407
11 C8x C 14.3749 -18.9327
12 C8y C 15.0761 -20.1949
13 C8x C 16.4785 -20.1949
14 N5x N 20.1248 -13.0426
15 N5x N 19.5638 -11.7804
16 C8y C 18.1614 -11.9907
17 C1a C 17.1797 -11.0090
18 X Cl 14.3749 -21.3870
19 C1b C 20.8260 -15.7773
20 C5a C 22.0181 -15.0761
21 N1b N 23.2101 -15.7773
22 O5a O 22.0181 -13.6736
23 C8x C 15.7072 -13.0426
24 C8x C 14.3749 -13.3932
25 C8y C 14.0242 -14.7255
26 C8x C 15.0059 -15.7072
27 O2a O 12.6218 -15.1462
28 C1a C 11.6401 -14.1645
29 C1b C 24.4723 -15.0761
30 C1a C 25.6644 -15.7773
31 C8x C 24.2200 -21.3500
32 C8x C 24.2200 -22.7500
33 C8x C 25.4324 -23.4500
34 C8x C 26.6449 -22.7500
35 C8x C 26.6449 -21.3500
36 C8y C 25.4324 -20.6500
37 S4a S 25.4324 -19.2502
38 O1d O 24.0324 -19.2502
39 O1d O 26.8324 -19.2502
40 O1d O 25.4324 -17.8502
BOND 43
1 3 4 1
2 1 5 2
3 4 6 1
4 2 3 2
5 5 7 1
6 1 2 1
7 6 7 1
8 1 8 1
9 8 9 1
10 8 10 2
11 10 11 1
12 11 12 2
13 12 13 1
14 9 13 2
15 6 14 2
16 14 15 1
17 15 16 2
18 4 16 1
19 16 17 1
20 12 18 1
21 7 19 1 #Down
22 19 20 1
23 20 21 1
24 20 22 2
25 3 23 1
26 23 24 2
27 24 25 1
28 25 26 2
29 2 26 1
30 25 27 1
31 27 28 1
32 21 29 1
33 29 30 1
34 31 32 2
35 32 33 1
36 33 34 2
37 34 35 1
38 35 36 2
39 31 36 1
40 36 37 1
41 37 38 2
42 37 39 2
43 37 40 1
|