| Entry |
|
|---|
| Name |
Labradimil (INN/USAN) |
|---|
| Formula |
C49H75N15O12S
|
|---|
| Exact mass |
1097.544
|
|---|
| Mol weight |
1098.2781
|
|---|
| Structure |
|
|---|
| Simcomp |
|
|---|
| Efficacy |
Antineoplastic, Bradykinin receptor B2 agonist |
|---|
| Comment |
a 9-amino-acid peptide
Adjuvant, Receptor-mediated permeabiliser
|
|---|
| Target |
|
|---|
| Pathway |
| hsa04080 | Neuroactive ligand-receptor interaction |
|
|---|
| Brite |
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Bradykinin
BDKRB2
D08937 Labradimil (INN/USAN)
|
|---|
| Other DBs |
|
|---|
| KCF data |
ATOM 77
1 C1c C 9.5900 -14.0700
2 C1b C 8.2600 -14.5600
3 N1b N 8.2600 -15.9600
4 C1b C 9.5900 -12.6700
5 C8y C 8.3300 -11.9700
6 C8x C 8.3300 -10.5700
7 C8x C 7.1400 -9.8700
8 C8y C 5.9500 -10.5700
9 C8x C 5.9500 -11.9700
10 C8x C 7.1400 -12.6700
11 O2a O 4.7600 -9.8700
12 C1a C 3.5700 -10.5700
13 C1c C 7.0700 -16.6600
14 C6a C 5.8800 -15.9600
15 C1b C 7.0700 -18.0600
16 O6a O 4.6900 -16.6600
17 O6a O 5.8800 -14.5600
18 C1b C 8.2600 -18.7600
19 C1b C 9.4500 -18.0600
20 N1b N 10.6400 -18.7600
21 C2c C 11.8300 -18.0600
22 N1a N 13.0200 -18.7600
23 N2a N 11.8300 -16.6600
24 N1b N 10.7800 -14.7700
25 C5a C 11.9700 -14.0700
26 O5a O 13.1600 -14.7700
27 C1y C 11.9700 -12.6700
28 N1y N 13.0900 -11.8300
29 C1x C 12.6700 -10.5700
30 C1x C 11.3400 -10.5700
31 C1x C 10.8500 -11.8300
32 C5a C 14.2800 -12.5300
33 C1c C 15.4700 -11.8300
34 O5a O 14.2800 -13.9300
35 N1b N 16.6600 -12.5300
36 C1b C 15.4700 -10.4300
37 O1a O 14.2800 -9.7300
38 C5a C 17.8500 -11.8300
39 C1c C 19.0400 -12.5300
40 O5a O 17.8500 -10.4300
41 N1b N 20.2300 -11.8300
42 C5a C 21.4900 -12.5300
43 C1b C 19.0400 -13.9300
44 C8y C 17.7800 -14.5600
45 C8x C 16.4500 -14.0700
46 C8x C 15.6100 -15.2600
47 C8x C 16.3800 -16.3800
48 S2x S 17.7800 -15.9600
49 C1b C 22.6800 -11.7600
50 O5a O 21.4900 -13.9300
51 N1b N 23.8700 -12.4600
52 C5a C 25.0600 -11.7600
53 C1y C 26.2500 -12.4600
54 O5a O 25.0600 -10.3600
55 C1x C 26.2500 -13.8600
56 C1y C 27.5800 -14.3500
57 C1x C 28.4200 -13.1600
58 N1y N 27.6500 -12.0400
59 C5a C 27.6500 -10.6400
60 C1y C 28.8400 -9.9400
61 O5a O 26.4600 -9.9400
62 C1x C 30.1700 -10.3600
63 C1x C 31.0100 -9.2400
64 C1x C 30.1700 -8.1200
65 N1y N 28.8400 -8.5400
66 C5a C 27.6500 -7.8400
67 O5a O 26.4600 -8.5400
68 C1c C 27.6500 -6.4400
69 N1a N 28.8400 -5.7400
70 C1b C 26.4600 -5.7400
71 C1b C 25.2700 -6.4400
72 C1b C 24.0800 -5.7400
73 N1b N 22.8900 -6.4400
74 C2c C 21.7000 -5.7400
75 N1a N 20.5100 -6.4400
76 N2a N 21.7000 -4.3400
77 O1a O 28.0000 -15.6800
BOND 81
1 1 2 1 #Down
2 2 3 1
3 1 4 1
4 4 5 1
5 5 6 2
6 6 7 1
7 7 8 2
8 8 9 1
9 9 10 2
10 5 10 1
11 8 11 1
12 11 12 1
13 13 3 1 #Up
14 13 14 1
15 13 15 1
16 14 16 1
17 14 17 2
18 15 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 21 23 2
24 1 24 1
25 24 25 1
26 25 26 2
27 27 25 1 #Down
28 27 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 27 31 1
33 28 32 1
34 32 33 1
35 32 34 2
36 33 35 1
37 33 36 1 #Down
38 36 37 1
39 35 38 1
40 38 39 1
41 38 40 2
42 39 41 1
43 41 42 1
44 39 43 1 #Up
45 43 44 1
46 44 45 2
47 45 46 1
48 46 47 2
49 47 48 1
50 44 48 1
51 42 49 1
52 42 50 2
53 49 51 1
54 51 52 1
55 53 52 1 #Up
56 52 54 2
57 53 55 1
58 55 56 1
59 56 57 1
60 57 58 1
61 53 58 1
62 58 59 1
63 59 60 1
64 59 61 2
65 60 62 1
66 62 63 1
67 63 64 1
68 64 65 1
69 60 65 1
70 66 65 1
71 66 67 2
72 66 68 1
73 68 69 1 #Down
74 68 70 1
75 70 71 1
76 71 72 1
77 72 73 1
78 73 74 1
79 74 75 1
80 74 76 2
81 56 77 1 #Down
|
|---|
