KEGG   DRUG: Esomeprazole potassium
Entry
D09339                      Drug                                   

Name
Esomeprazole potassium (USAN)
Formula
C17H18N3O3S. K
Exact mass
383.0706
Mol weight
383.5064
Structure
Simcomp
Class
Gastrointestinal agent
 DG01646  Proton pump inhibitor (PPI)
 DG01975  Agents for peptic ulcer
  DG01646  Proton pump inhibitor (PPI)
Metabolizing enzyme substrate
 DG01639  CYP2C19 substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: A02BC05
Chemical structure group: DG00023
Product (DG00023): D01984<JP/US> D04056<US> D10120<US> D11114<US>
Efficacy
Antisecretory (gastric acid), Anti-ulcerative, Proton pump inhibitor
Comment
Benzimidazole derivative
Target
ATP4 [HSA:495 496] [KO:K01542 K01543]
  Pathway
hsa04966  Collecting duct acid secretion
hsa04971  Gastric acid secretion
Metabolism
Enzyme: CYP2C19 [HSA:1557]; CYP3A4 [HSA:1576]
Interaction
Structure map
map07233  Ion transporter inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A02 DRUGS FOR ACID RELATED DISORDERS
   A02B DRUGS FOR PEPTIC ULCER AND GASTRO-OESOPHAGEAL REFLUX DISEASE (GORD)
    A02BC Proton pump inhibitors
     A02BC05 Esomeprazole
      D09339  Esomeprazole potassium (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ATP4
     D09339  Esomeprazole potassium (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D09339
Other DBs
CAS: 161796-84-5
PubChem: 96026019
ChEMBL: CHEMBL2105642
DrugBank: DB00736
LigandBox: D09339
LinkDB
KCF data

ATOM        25
            1   C8x C    18.6200  -21.0000
            2   C8y C    18.6200  -22.4000
            3   C8x C    19.8800  -23.1000
            4   C8x C    19.8800  -20.3000
            5   C8y C    21.0700  -21.0000
            6   C8y C    21.0700  -22.4000
            7   N5x N    22.4000  -22.8900
            8   C8y C    23.2400  -21.7000
            9   N4x N    22.4000  -20.5800 #-
            10  S4a S    24.6400  -21.7000
            11  C1b C    25.3400  -23.0300
            12  C8y C    26.7400  -23.0300
            13  C8y C    27.4400  -24.2200
            14  C8y C    28.8400  -24.2200
            15  C8y C    29.4700  -23.0300
            16  C8x C    28.8400  -21.7700
            17  N5x N    27.4400  -21.7700
            18  C1a C    30.9400  -23.0300
            19  O2a O    29.5400  -25.4100
            20  C1a C    30.9400  -25.4100
            21  C1a C    26.7400  -25.4100
            22  O3c O    25.3400  -20.5800
            23  O2a O    17.4300  -23.1000
            24  C1a C    16.2400  -22.4000
            25  Z   K    22.1200  -18.8300 #+
BOND        26
            1     2   3 1
            2    23  24 1
            3     8  10 1
            4     3   6 2
            5    10  11 1 #Up
            6     5   4 2
            7    11  12 1
            8     4   1 1
            9    12  13 2
            10   13  14 1
            11   14  15 2
            12   15  16 1
            13   16  17 2
            14   17  12 1
            15    1   2 2
            16   15  18 1
            17    5   6 1
            18   14  19 1
            19    6   7 1
            20   19  20 1
            21    7   8 2
            22   13  21 1
            23    8   9 1
            24   10  22 2
            25    9   5 1
            26    2  23 1

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