| Entry |
|
|---|
| Name |
Valspodar (USAN/INN);
Amdray (TN) |
|---|
| Formula |
C63H111N11O12
|
|---|
| Exact mass |
1213.8414
|
|---|
| Mol weight |
1214.6219
|
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| Structure |
|
|---|
| Remark |
|
|---|
| Efficacy |
Antineoplastic, P-Glycoprotein inhibitor |
|---|
| Comment |
Ciclosporin D derivative
Multidrug resistance inhibitor
|
|---|
| Target |
|
|---|
| Pathway |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Enzymes
Hydrolases (EC3)
ATPase
ABCB1 (CD243)
D06277 Valspodar (USAN/INN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 86
1 C1c C 33.2148 -22.7119
2 N1b N 30.9880 -22.6994
3 C1c C 29.8740 -23.3458
4 C1c C 29.8698 -26.0305
5 C1a C 30.9790 -26.6827
6 C5a C 28.7647 -22.6936
7 O5a O 28.7601 -21.6209
8 N1c N 27.6509 -23.3331
9 C1c C 26.5414 -22.6811
10 C5a C 25.4276 -23.3204
11 O5a O 25.4232 -24.6049
12 N1b N 24.3181 -22.6682
13 C1c C 23.2043 -23.3077
14 C5a C 22.0949 -22.6555
15 O5a O 22.1417 -21.3712
16 N1b N 20.9810 -23.2950
17 C5a C 32.0977 -23.3517
18 O5a O 32.1639 -24.6364
19 C1a C 23.1958 -24.5922
20 C1b C 26.5188 -25.9982
21 C1a C 27.6424 -24.6178
22 C1a C 28.7477 -26.6667
23 C1c C 25.4029 -26.6385
24 C1a C 24.2894 -25.9804
25 C1a C 25.3929 -27.9230
26 C5a C 18.8509 -22.3249
27 N1c N 33.2064 -21.4205
28 C5a C 34.3137 -20.7710
29 O5a O 35.4363 -21.4061
30 C1a C 32.0907 -20.7854
31 C1b C 34.3259 -17.7007
32 C1c C 19.9124 -17.4682
33 N1c N 22.1393 -17.4609
34 C1c C 23.2473 -16.8114
35 C1c C 23.2402 -14.8269
36 C1a C 22.1252 -14.1845
37 C5a C 24.3626 -17.4538
38 O5a O 24.3696 -18.5196
39 N1c N 25.4706 -16.8043
40 C1c C 26.5788 -17.4466
41 C5a C 27.6939 -16.7973
42 O5a O 27.6868 -15.5128
43 N1b N 28.8021 -17.4397
44 C1c C 29.9172 -16.7902
45 C5a C 31.0254 -17.4326
46 O5a O 30.9971 -18.7242
47 N1c N 32.1405 -16.7831
48 C5a C 21.0169 -16.8253
49 O5a O 21.0089 -15.5408
50 C1c C 29.9142 -14.9457
51 N1c N 18.7919 -16.8294
52 C5a C 17.6825 -17.4749
53 C1a C 32.1327 -15.4986
54 C1a C 31.0240 -14.3008
55 C5a C 26.5788 -13.0359
56 O5a O 25.4567 -12.3997
57 C1c C 27.6878 -12.3894
58 C1a C 28.8087 -13.0273
59 C1b C 27.7527 -11.0977
60 C2b C 26.6388 -10.4598
61 C2b C 26.7037 -9.1751
62 C1a C 25.5828 -8.5371
63 C1a C 25.4676 -15.5198
64 C1a C 28.8013 -14.3061
65 C1a C 24.3565 -14.1808
66 C1a C 22.1400 -18.7454
67 C1b C 19.8948 -14.2882
68 C1c C 18.7780 -13.6481
69 C1a C 18.7675 -12.3635
70 C1a C 17.6649 -14.2996
71 C1a C 18.7880 -15.5377
72 O5a O 16.5620 -16.8361
73 C1c C 17.6864 -18.7596
74 C1b C 16.5699 -19.4053
75 C1c C 15.4565 -18.7664
76 C1a C 15.4525 -17.4819
77 C1a C 14.3399 -19.4121
78 C1b C 34.3264 -23.3538
79 C1c C 34.3269 -25.0654
80 C1a C 35.4456 -25.7074
81 C1a C 33.2157 -25.7081
82 O5a O 17.6775 -22.8220
83 N1c N 18.7999 -19.4055
84 C1c C 19.6949 -23.3060
85 C1a C 19.0907 -24.4389
86 C1a C 19.9196 -18.7581
BOND 86
1 40 41 1
2 41 42 2
3 41 43 1
4 43 44 1
5 23 24 1
6 33 48 1
7 6 7 2
8 48 49 2
9 47 31 1
10 23 25 1
11 44 50 1 #Up
12 48 32 1
13 6 8 1
14 32 51 1
15 8 9 1
16 51 52 1
17 1 27 1
18 47 53 1
19 9 10 1
20 50 54 1
21 27 28 1
22 40 55 1 #Down
23 10 11 2
24 55 56 2
25 28 29 2
26 55 57 1
27 10 12 1
28 57 58 1 #Up
29 27 30 1
30 57 59 1
31 12 13 1
32 59 60 1
33 60 61 2
34 2 17 1
35 61 62 1
36 13 14 1
37 39 63 1
38 17 18 2
39 50 64 1
40 14 15 2
41 35 65 1
42 13 19 1 #Up
43 33 66 1
44 17 1 1
45 32 67 1 #Down
46 14 16 1
47 67 68 1
48 9 20 1 #Down
49 68 69 1
50 2 3 1
51 68 70 1
52 8 21 1
53 51 71 1
54 3 4 1 #Up
55 52 72 2
56 4 22 1
57 52 73 1
58 4 5 1
59 73 74 1 #Up
60 20 23 1
61 74 75 1
62 3 6 1
63 75 76 1
64 44 45 1
65 75 77 1
66 28 31 1
67 45 46 2
68 1 78 1 #Up
69 45 47 1
70 78 79 1
71 33 34 1
72 79 80 1
73 34 35 1 #Up
74 79 81 1
75 35 36 1
76 26 82 2
77 34 37 1
78 73 83 1
79 83 26 1
80 37 38 2
81 16 84 1
82 84 26 1
83 37 39 1
84 84 85 1 #Down
85 39 40 1
86 83 86 1
|
|---|
