| Entry |
|
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| Name |
Linaclotide (USAN);
Linzess (TN)
|
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| Product |
|
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| Formula |
C59H79N15O21S6
|
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| Exact mass |
1525.3899
|
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| Mol weight |
1526.7365
|
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| Structure |
     |
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| Sequence |
Cys Cys Glu Tyr Cys Cys Asn Pro Ala Cys Thr Gly Cys Tyr
(Disulfide bridge: 1-6; 2-10; 5-13) |
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| Type |
Peptide |
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| Activity |
Treatment of irritabele bowel syndrome with constipation (IBS-C), chronic constipation and other gastrointestinal disorders
|
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| Remark |
|
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| Target |
guanylyl cyclase 2C (GC-C) agonist [HSA: 2984] [KO: K12320] |
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| Pathway |
|
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
A ALIMENTARY TRACT AND METABOLISM
A06 DRUGS FOR CONSTIPATION
A06A DRUGS FOR CONSTIPATION
A06AX Other drugs for constipation
A06AX04 Linaclotide
D09355 Linaclotide (USAN)
Target-based classification of drugs [BR:br08310]
Enzymes
Lyases
guanylate cyclase 2C (GC-C) [HSA:2984] [KO:K12320]
Linaclotide
D09355 Linaclotide (USAN)
 |
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| Other DBs |
CAS: 851199-59-2 PubChem: LigandBox: |
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| KCF data |
ATOM 101
1 C6a C 5.1100 -12.9500
2 C1b C 6.3000 -13.6500
3 C1b C 7.5600 -12.9500
4 C1y C 8.7500 -13.6500
5 N1x N 9.9400 -12.9500
6 C5x C 11.2000 -13.6500
7 C1y C 12.3900 -12.9500
8 N1x N 13.5800 -13.6500
9 C5x C 14.8400 -12.9500
10 C1y C 16.0300 -13.6500
11 C1x C 17.2200 -12.9500
12 S3x S 18.4800 -13.6500
13 S3x S 18.4800 -15.0500
14 C1x C 17.2900 -15.7500
15 C1y C 17.2900 -17.1500
16 N1x N 16.1000 -17.8500
17 C5x C 14.8400 -17.1500
18 C1y C 13.6500 -17.8500
19 N1x N 12.4600 -17.1500
20 C5x C 11.2000 -17.8500
21 C1y C 10.0100 -17.1500
22 C1b C 8.8200 -17.8500
23 O5x O 14.8400 -15.7500
24 C1b C 13.6500 -21.9100
25 O5x O 11.2000 -19.2500
26 C8y C 8.8200 -19.2500
27 N1x N 10.0100 -15.7500
28 C5x C 8.7500 -15.0500
29 O5x O 11.2000 -14.8400
30 C1b C 12.3900 -11.5500
31 O5x O 14.8400 -11.5500
32 N1a N 16.0300 -14.8400
33 S3a S 13.5800 -10.8500
34 C5a C 18.4800 -17.8500
35 N1b N 19.7400 -17.1500
36 C1c C 20.9300 -17.8500
37 C5a C 22.1200 -17.1500
38 N1y N 23.3800 -17.8500
39 O5a O 18.4800 -19.2500
40 C8x C 7.6300 -19.9500
41 C8x C 7.6300 -21.3500
42 C8y C 8.8200 -22.0500
43 C8x C 10.0100 -21.3500
44 C8x C 10.0100 -19.9500
45 O1a O 8.8200 -23.4500
46 O5x O 7.6300 -15.7500
47 O5a O 22.1200 -15.7500
48 C1x C 23.3800 -19.2500
49 C1x C 24.7100 -19.6700
50 C1x C 25.4800 -18.5500
51 C1y C 24.7100 -17.4300
52 C5a C 25.1300 -16.1000
53 O5a O 26.5300 -15.8200
54 N1b N 24.2200 -15.0500
55 C1c C 24.2200 -13.6500
56 C5a C 25.4100 -12.9500
57 C1a C 23.0300 -12.9500
58 O5a O 26.6000 -13.6500
59 N1b N 25.4100 -11.5500
60 C1c C 24.2200 -10.8500
61 C1b C 23.0300 -11.5500
62 C5a C 24.2200 -9.4500
63 S3a S 21.9100 -10.8500
64 N1b N 25.4100 -8.7500
65 C1c C 26.6000 -9.4500
66 O5a O 23.0300 -8.7500
67 C5a C 26.6000 -10.8500
68 N1b N 27.8600 -11.5500
69 C1b C 27.8600 -12.9500
70 C1c C 27.7900 -8.7500
71 O1a O 28.9800 -9.4500
72 C1a C 27.7900 -7.3500
73 S3a S 14.8400 -22.6100
74 S3a S 25.0600 -22.6100
75 C5a C 29.0500 -13.6500
76 N1b N 29.0500 -19.8800
77 O5a O 27.8600 -10.1500
78 C1b C 20.3700 -19.2500
79 C5a C 21.0700 -20.4400
80 O5a O 22.4000 -20.4400
81 N1a N 20.3000 -21.7000
82 O5a O 30.2400 -12.9500
83 C1c C 27.5800 -21.0000
84 C1b C 26.1800 -21.0000
85 C5a C 28.2800 -22.1900
86 N1b N 29.6800 -22.1900
87 C1c C 30.8700 -22.9600
88 C1b C 32.1300 -22.2600
89 O5a O 27.5800 -23.3800
90 C6a C 30.8700 -24.3600
91 O6a O 29.6800 -25.0600
92 O6a O 32.0600 -25.0600
93 C8y C 32.1300 -20.8600
94 C8x C 33.3200 -20.1600
95 C8x C 33.3200 -18.7600
96 C8y C 32.1300 -18.0600
97 C8x C 30.8700 -18.7600
98 C8x C 30.8700 -20.1600
99 O1a O 32.1300 -16.6600
100 O6a O 3.9200 -13.6500
101 O6a O 5.1100 -11.5500
BOND 106
1 1 2 1
2 2 3 1
3 4 3 1 #Down
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 15 14 1 #Up
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 17 23 2
23 18 24 1
24 20 25 2
25 22 26 1
26 21 27 1 #Down
27 27 28 1
28 28 4 1
29 6 29 2
30 7 30 1 #Down
31 9 31 2
32 10 32 1 #Down
33 30 33 1
34 15 34 1
35 34 35 1
36 35 36 1
37 36 37 1
38 37 38 1
39 34 39 2
40 26 40 2
41 40 41 1
42 41 42 2
43 42 43 1
44 43 44 2
45 26 44 1
46 42 45 1
47 28 46 2
48 37 47 2
49 38 48 1
50 48 49 1
51 49 50 1
52 50 51 1
53 51 38 1
54 51 52 1 #Down
55 52 53 2
56 52 54 1
57 54 55 1
58 55 56 1
59 55 57 1 #Up
60 56 58 2
61 56 59 1
62 60 59 1 #Up
63 60 61 1
64 60 62 1
65 33 63 1
66 62 64 1
67 64 65 1
68 62 66 2
69 65 67 1
70 67 68 1
71 68 69 1
72 65 70 1
73 70 71 1 #Up
74 70 72 1
75 24 73 1
76 73 74 1
77 69 75 1
78 75 76 1
79 63 61 1
80 67 77 2
81 36 78 1 #Down
82 78 79 1
83 79 80 2
84 79 81 1
85 75 82 2
86 83 76 1
87 83 84 1
88 84 74 1
89 83 85 1
90 85 86 1
91 87 86 1 #Up
92 87 88 1
93 85 89 2
94 87 90 1
95 90 91 1
96 90 92 2
97 88 93 1
98 93 94 1
99 94 95 2
100 95 96 1
101 96 97 2
102 97 98 1
103 93 98 2
104 96 99 1
105 1 100 1
106 1 101 2
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