KEGG   DRUG: D07082Help
Entry
D07082                      Drug                                   

Name
Dabigatran etexilate methanesulfonate (JAN);
Dabigatran etexilate mesylate (USAN);
Pradaxa (TN)
Product
Formula
C34H41N7O5. (CH4SO3)x
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Comment
prodrug, active substance: Dabigatran [DR:D09707]
Target
thrombin inhibitor [HSA:2147] [KO:K01313]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04610  Complement and coagulation cascades
hsa04810  Regulation of actin cytoskeleton  
 
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
Antithrombosis agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 B BLOOD AND BLOOD FORMING ORGANS
  B01 ANTITHROMBOTIC AGENTS
   B01A ANTITHROMBOTIC AGENTS
    B01AE Direct thrombin inhibitors
     B01AE07 Dabigatran etexilate
      D07082  Dabigatran etexilate methanesulfonate (JAN); Dabigatran etexilate mesylate (USAN)
USP drug classification [BR:br08302]
 Blood Products/Modifiers/Volume Expanders
  Anticoagulants
   Dabigatran
    D07082  Dabigatran etexilate methanesulfonate (JAN); Dabigatran etexilate mesylate (USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 3  Agents affecting metabolism
  33  Blood and body fluid agents
   333  Anticoagulants
    3339  Others
     D07082  Dabigatran etexilate methanesulfonate (JAN); Dabigatran etexilate mesylate (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   thrombin
    Dabigatran etexilate
     D07082  Dabigatran etexilate methanesulfonate (JAN); Dabigatran etexilate mesylate (USAN)
BRITE hierarchy
Other DBs
CAS: 
593282-20-3
PubChem: 
LigandBox: 
KCF data Show

ATOM        51
            1   C1b C    29.9960  -22.1281
            2   C1a C    31.2144  -22.8315
            3   O7a O    28.7777  -22.8315
            4   C7a C    27.5764  -22.1377
            5   C1b C    26.3832  -22.8266
            6   C1b C    25.1861  -22.1352
            7   N1c N    23.9908  -22.8253
            8   C5a C    22.7948  -22.1346
            9   C8y C    21.5990  -22.8250
            10  O5a O    22.7948  -20.7214
            11  C8x C    20.4034  -22.1344
            12  C8y C    19.1848  -22.8376
            13  C8y C    19.1846  -24.2445
            14  C8x C    20.3804  -24.9350
            15  C8x C    21.5988  -24.2318
            16  O6a O    27.5763  -20.7215
            17  N5x N    17.8469  -22.4028
            18  C8y C    17.0198  -23.5407
            19  N4y N    17.8466  -24.6791
            20  C1a C    17.4151  -26.0057
            21  C1b C    15.6462  -23.5404
            22  N1b N    14.9449  -24.7545
            23  C8y C    13.5361  -24.7542
            24  C8x C    12.8227  -23.5182
            25  C8x C    11.4158  -23.5180
            26  C8y C    10.7123  -24.7363
            27  C8x C    11.4257  -25.9724
            28  C8x C    12.8326  -25.9725
            29  C2c C     9.3154  -24.7361
            30  N1a N     8.6142  -25.9504
            31  N2b N     8.6097  -23.5136
            32  C7a C     9.3047  -22.3105
            33  O7a O    10.7219  -22.3106
            34  O6a O     8.6165  -21.1182
            35  C1b C    11.4134  -21.1138
            36  C1b C    12.8322  -21.1139
            37  C1b C    13.5233  -19.9178
            38  C1b C    14.9425  -19.9179
            39  C1b C    15.6334  -18.7218
            40  C1a C    17.0528  -18.7219
            41  C8y C    24.0000  -24.2310
            42  N5x N    22.8107  -24.9283
            43  C8x C    22.8200  -26.3291
            44  C8x C    24.0377  -27.0213
            45  C8x C    25.2271  -26.3240
            46  C8x C    25.2177  -24.9233
            47  S4a S    36.8883  -22.7612
            48  O1d O    36.8891  -24.1680
            49  O1d O    36.8580  -21.3546
            50  O1d O    38.2950  -22.7456
            51  C1a C    35.4815  -22.7768
BOND        53
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10    9  11 2
            11   11  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    9  15 1
            16    4  16 2
            17   12  17 1
            18   17  18 2
            19   18  19 1
            20   13  19 1
            21   19  20 1
            22   18  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   26  29 1
            32   29  30 1
            33   29  31 2
            34   31  32 1
            35   32  33 1
            36   32  34 2
            37   33  35 1
            38   35  36 1
            39   36  37 1
            40   37  38 1
            41   38  39 1
            42   39  40 1
            43    7  41 1
            44   41  42 2
            45   42  43 1
            46   43  44 2
            47   44  45 1
            48   45  46 2
            49   41  46 1
            50   47  48 2
            51   47  49 2
            52   47  50 1
            53   47  51 1
BRACKET     1    33.4600  -24.9900   33.4600  -20.0900
            1    39.6900  -20.0900   39.6900  -24.9900
            1  x
 ORIGINAL  1   47  48  49  50  51
 REPEAT    1

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