| Entry |
|
|---|
| Name |
Vedotin (USAN);
Monomethyl auristatin E;
MMAE |
|---|
| Formula |
C39H67N5O7
|
|---|
| Exact mass |
717.5041
|
|---|
| Mol weight |
717.98
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Antineoplastic, Tubulin polymerization inhibitor |
|---|
| Target |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
Not elsewhere classified
Cellular process
Cytoskeleton
TUBB
D09691 Vedotin (USAN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 51
1 C1c C 21.1584 -28.4062
2 C1c C 19.9613 -27.7020
3 C1c C 18.7642 -28.4062
4 N1c N 19.9613 -26.2936
5 C1a C 21.1584 -25.5894
6 C5a C 18.7642 -25.5894
7 O5a O 17.5671 -26.2936
8 C1c C 18.7642 -24.1810
9 N1b N 17.5671 -23.4768
10 C1c C 19.9613 -23.4768
11 C1a C 21.1584 -24.1810
12 C1a C 19.9613 -22.0684
13 C5a C 16.3699 -24.1810
14 C1c C 15.1728 -23.4768
15 O5a O 16.3699 -25.5894
16 C1c C 13.9757 -24.1810
17 C1a C 12.7786 -23.4768
18 N1b N 15.1728 -22.0684
19 C1a C 13.9757 -25.5894
20 C1a C 13.9757 -21.3643
21 C1b C 22.3556 -27.7020
22 C5a C 23.5527 -28.4062
23 O2a O 21.1584 -29.8146
24 N1y N 24.7498 -27.7020
25 C1c C 27.3553 -28.4062
26 C1c C 28.5525 -27.7020
27 C1y C 26.1582 -27.7020
28 C5a C 29.7496 -28.4062
29 N1b N 30.9467 -27.7020
30 C1c C 32.1438 -28.4062
31 C1c C 33.3410 -27.7020
32 O1a O 34.5381 -28.4062
33 C8y C 33.3410 -26.2936
34 C8x C 32.1438 -25.5894
35 C8x C 32.1438 -24.1810
36 C8x C 33.3410 -23.4768
37 C8x C 34.6085 -24.1810
38 C8x C 34.6085 -25.5894
39 C1x C 24.3273 -26.3640
40 C1x C 25.4540 -25.5190
41 C1x C 26.5807 -26.3640
42 O5a O 23.5527 -29.8146
43 O5a O 29.7496 -29.8146
44 C1a C 32.1438 -29.8146
45 O2a O 27.3553 -29.8146
46 C1a C 28.5750 -30.5187
47 C1a C 28.5525 -26.2936
48 C1b C 17.5388 -27.7119
49 C1a C 16.3503 -28.4112
50 C1a C 18.7642 -29.8146
51 C1a C 22.3781 -30.5187
BOND 52
1 1 2 1
2 2 3 1
3 2 4 1
4 4 5 1
5 4 6 1
6 6 7 2
7 8 6 1 #Up
8 8 9 1
9 8 10 1
10 10 11 1
11 10 12 1
12 9 13 1
13 13 14 1
14 13 15 2
15 14 16 1
16 16 17 1
17 14 18 1 #Down
18 16 19 1
19 18 20 1
20 1 21 1
21 21 22 1
22 1 23 1 #Up
23 22 24 1
24 25 26 1
25 25 27 1
26 26 28 1
27 28 29 1
28 29 30 1
29 30 31 1
30 31 32 1
31 31 33 1 #Down
32 33 34 1
33 34 35 2
34 35 36 1
35 36 37 2
36 37 38 1
37 33 38 2
38 27 24 1
39 24 39 1
40 39 40 1
41 40 41 1
42 27 41 1
43 22 42 2
44 28 43 2
45 30 44 1 #Up
46 25 45 1 #Up
47 45 46 1
48 26 47 1 #Up
49 3 48 1
50 48 49 1
51 3 50 1 #Up
52 23 51 1
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