| Entry |
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| Name |
Timolol (USAN);
Timolol hemihydrate;
Betimol (TN)
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| Product |
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| Formula |
(C13H24N4O3S)2. H2O
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| Exact mass |
650.3244
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| Mol weight |
650.8546
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| Structure |
     |
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| Activity |
Anti-adrenergic [beta-receptor] [DS: H00612]
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| Remark |
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| Target |
beta1-adrenergic receptor antagonist [HSA: 153] [KO: K04141]; beta2-adrenergic receptor antagonist [HSA: 154] [KO: K04142]; beta3-adrenergic receptor antagonist [HSA: 155] [KO: K04143] |
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| Pathway |
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| Metabolism |
Enzyme: CYP2D6 [HSA: 1565]
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| Interaction |
Genomic biomarker: CYP2D6 [HSA: 1565]
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| Brite |
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
C CARDIOVASCULAR SYSTEM
C07 BETA BLOCKING AGENTS
C07A BETA BLOCKING AGENTS
C07AA Beta blocking agents, non-selective
C07AA06 Timolol
D00378 Timolol (USAN)
S SENSORY ORGANS
S01 OPHTHALMOLOGICALS
S01E ANTIGLAUCOMA PREPARATIONS AND MIOTICS
S01ED Beta blocking agents
S01ED01 Timolol
D00378 Timolol (USAN)
USP drug classification [BR:br08302]
Antimigraine Agents
Prophylactic
Beta-adrenergic Blocking Agents
Timolol
D00378 Timolol (USAN)
Cardiovascular Agents
Beta-adrenergic Blocking Agents
Timolol
D00378 Timolol (USAN)
Ophthalmic Agents
Ophthalmic Antiglaucoma Agents
Beta-Adrenergic Blocking Agents, Ophthalmic
Timolol
D00378 Timolol (USAN)
Target-based classification of drugs [BR:br08310]
G Protein-coupled receptors
Rhodopsin family
Adrenaline
beta1-adrenergic receptor [HSA:153] [KO:K04141]
Timolol [ATC:C07AA06 S01ED01]
D00378 Timolol (USAN)
beta2-adrenergic receptor [HSA:154] [KO:K04142]
Timolol [ATC:C07AA06 S01ED01]
D00378 Timolol (USAN)
beta3-adrenergic receptor [HSA:155] [KO:K04143]
Timolol [ATC:C07AA06 S01ED01]
D00378 Timolol (USAN)
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| Other DBs |
CAS: 91524-16-2 PubChem: DrugBank: LigandBox: NIKKAJI: |
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| KCF data |
ATOM 43
1 C8y C 21.7753 -16.5973
2 C8y C 23.1763 -16.5973
3 N5x N 23.6092 -15.2649
4 S2x S 22.4758 -14.4414
5 N5x N 21.3424 -15.2649
6 N1y N 20.9518 -17.7308
7 O2a O 23.9998 -17.7308
8 C1b C 25.4114 -17.7227
9 C1c C 26.1186 -18.9315
10 C1x C 19.5507 -17.7308
11 C1x C 18.8502 -18.9442
12 O2x O 19.5507 -20.1575
13 C1x C 20.9518 -20.1575
14 C1x C 21.6523 -18.9442
15 C1b C 27.5194 -18.9234
16 N1b N 28.2207 -20.1219
17 C1d C 29.6210 -20.1138
18 O1a O 25.4346 -20.1319
19 C1a C 31.0220 -20.1138
20 C1a C 29.6169 -18.6989
21 C1a C 29.6251 -21.5010
22 O0 O 36.1200 -18.2000
23 C8y C 21.7753 -16.5973
24 C8y C 23.1763 -16.5973
25 N5x N 23.6092 -15.2649
26 S2x S 22.4758 -14.4414
27 N5x N 21.3424 -15.2649
28 O2a O 23.9998 -17.7308
29 C1b C 25.4114 -17.7227
30 C1c C 26.1186 -18.9315
31 C1b C 27.5194 -18.9234
32 N1b N 28.2207 -20.1219
33 C1d C 29.6210 -20.1138
34 C1a C 31.0220 -20.1138
35 C1a C 29.6169 -18.6989
36 C1a C 29.6251 -21.5010
37 O1a O 25.4346 -20.1319
38 N1y N 20.9518 -17.7308
39 C1x C 19.5507 -17.7308
40 C1x C 18.8502 -18.9442
41 O2x O 19.5507 -20.1575
42 C1x C 20.9518 -20.1575
43 C1x C 21.6523 -18.9442
BOND 44
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 1 5 2
6 1 6 1
7 2 7 1
8 7 8 1
9 8 9 1
10 6 10 1
11 10 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 6 14 1
16 9 15 1
17 15 16 1
18 16 17 1
19 9 18 1 #Down
20 17 19 1
21 17 20 1
22 17 21 1
23 23 24 1
24 24 25 2
25 25 26 1
26 26 27 1
27 23 27 2
28 23 38 1
29 24 28 1
30 28 29 1
31 29 30 1
32 38 39 1
33 39 40 1
34 40 41 1
35 41 42 1
36 42 43 1
37 38 43 1
38 30 31 1
39 31 32 1
40 32 33 1
41 30 37 1 #Down
42 33 34 1
43 33 35 1
44 33 36 1
BRACKET 1 18.4100 -22.4700 18.4100 -13.6500
1 32.8300 -13.6500 32.8300 -22.4700
1 2
ORIGINAL 1 1 2 3 4 5 7 8 9 15 16 17 19 20 21 18 6
1 10 11 12 13 14
REPEAT 1 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
1 39 40 41 42 43
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