KEGG   DRUG: DexibuprofenHelp
Entry
D03715                      Drug                                   

Name
Dexibuprofen (USAN/INN)
Formula
C13H18O2
Exact mass
206.1307
Mol weight
206.2808
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Anti-inflammatory
 DG01908  Antiinflammatory drug, propionic acid derivatives
 DG01504  Nonsteroidal antiinflammatory drug (NSAID)
  DG01908  Antiinflammatory 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
Drug 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
      D03715  Dexibuprofen (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D03715  Dexibuprofen (USAN/INN)
    PTGS2 (COX2)
     D03715  Dexibuprofen (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 51146-56-6
PubChem: 17397806
ChEBI: 43415
ChEMBL: CHEMBL175
PDB-CCD: IBP[PDBj]
LigandBox: D03715
NIKKAJI: J384.813B
LinkDB All DBs
KCF data Show

ATOM        15
            1   O6a O    24.1866  -16.6775
            2   C6a C    22.9742  -17.3783
            3   C1c C    21.7610  -16.6787
            4   O6a O    22.9748  -18.7787
            5   C8y C    20.5487  -17.3795
            6   C8x C    19.3412  -16.6771
            7   C8x C    18.1289  -17.3780
            8   C8y C    18.1295  -18.7784
            9   C8x C    19.3427  -19.4779
            10  C8x C    20.5550  -18.7770
            11  C1b C    16.9171  -19.4791
            12  C1c C    15.7039  -18.7796
            13  C1a C    14.4916  -19.4804
            14  C1a C    15.7032  -17.3792
            15  C1a C    21.7601  -15.2600
BOND        15
            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

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