KEGG   DRUG: Dexibuprofen lysine
Entry
D03718                      Drug                                   

Name
Dexibuprofen lysine (USAN);
Dexibuprofen lysine monohydrate;
Doctrin (TN)
Formula
C13H18O2. C6H14N2O2. H2O
Exact mass
370.2468
Mol weight
370.4837
Structure
Simcomp
Class
Anti-inflammatory
 DG01908  Anti-inflammatory drug, propionic acid derivatives
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01908  Anti-inflammatory drug, propionic acid derivatives
Remark
ATC code: M01AE14
Chemical structure group: DG00756
Efficacy
Analgesic, Anti-inflammatory, COX inhibitor
Comment
Propionic acid derivative
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Structure map
map07219  Cyclooxygenase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AE Propionic acid derivatives
     M01AE14 Dexibuprofen
      D03718  Dexibuprofen lysine (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D03718  Dexibuprofen lysine (USAN)
    PTGS2 (COX2)
     D03718  Dexibuprofen lysine (USAN)
Other DBs
CAS: 141505-32-0
PubChem: 17397809
LigandBox: D03718
LinkDB
KCF data

ATOM        26
            1   O6a O    25.3565  -14.1437
            2   C6a C    24.1451  -14.8439
            3   C1c C    22.9328  -14.1449
            4   O6a O    24.1457  -16.2431
            5   C8y C    21.7215  -14.8451
            6   C8x C    20.5150  -14.1433
            7   C8x C    19.3038  -14.8436
            8   C8y C    19.3044  -16.2428
            9   C8x C    20.5165  -16.9417
            10  C8x C    21.7278  -16.2414
            11  C1b C    18.0930  -16.9429
            12  C1c C    16.8808  -16.2440
            13  C1a C    15.6695  -16.9442
            14  C1a C    16.8801  -14.8448
            15  C1a C    22.9319  -12.7274
            16  C1c C    30.1454  -15.2963
            17  C1b C    31.3606  -14.6185
            18  C6a C    28.9944  -14.5484
            19  N1a N    30.1863  -16.7043
            20  C1b C    32.5701  -15.3314
            21  O6a O    27.7674  -15.2321
            22  O6a O    28.9943  -13.1460
            23  C1b C    33.7973  -14.6476
            24  C1b C    35.0068  -15.3665
            25  N1a N    36.2337  -14.6827
            26  O0  O    36.4001  -17.6401
BOND        24
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1 #Down
            16   16  17 1
            17   16  18 1
            18   16  19 1 #Down
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   20  23 1
            23   23  24 1
            24   24  25 1

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