KEGG   DRUG: Dabigatran etexilateHelp
Entry
D07144                      Drug                                   

Name
Dabigatran etexilate (USAN/INN);
Pradaxa (TN)
Formula
C34H41N7O5
Exact mass
627.3169
Mol weight
627.7332
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01511  Thrombin inhibitor
 DG01950  Antithrombotic agent
  DG01511  Thrombin inhibitor
Transporter substrate
 DG01665  ABCB1 (P-GP) substrate
Remark
ATC code: B01AE07
Chemical structure group: DG00164
Product (DG00164): D07082<JP/US>
Efficacy
Anticoagulant, Thrombin inhibitor
Comment
Active form of prodrug: Dabigatran [DR:D09707]
Deep vein thrombosis after surgery, venous thromboembolic events, stroke prevention in atrial fibrillation
Target
F2 [HSA:2147] [KO:K01313]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04610  Complement and coagulation cascades
Metabolism
Transporter: ABCB1 [HSA:5243]
Interaction
Drug interaction
Structure map
map07049  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
      D07144  Dabigatran etexilate (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    F2
     D07144  Dabigatran etexilate (USAN/INN)
Prodrugs [br08324.html]
 D07144
BRITE hierarchy
Other DBs
CAS: 211915-06-9
PubChem: 51091483
ChEBI: 70746
ChEMBL: CHEMBL539697
LigandBox: D07144
NIKKAJI: J2.566.951G
KCF data Show

ATOM        46
            1   C1b C    34.3000  -17.2200
            2   C1a C    35.4900  -17.9200
            3   O7a O    33.0400  -17.9200
            4   C7a C    31.8500  -17.2200
            5   C1b C    30.6600  -17.9200
            6   C1b C    29.4700  -17.2200
            7   N1c N    28.2800  -17.9200
            8   C5a C    27.0900  -17.2200
            9   C8y C    25.9000  -17.9200
            10  O5a O    27.0900  -15.8200
            11  C8x C    24.6400  -17.2200
            12  C8y C    23.4500  -17.9200
            13  C8y C    23.4500  -19.3200
            14  C8x C    24.6400  -20.0200
            15  C8x C    25.9000  -19.3200
            16  O6a O    31.8500  -15.8200
            17  N5x N    22.1200  -17.5000
            18  C8y C    21.2800  -18.6200
            19  N4y N    22.1200  -19.8100
            20  C1a C    21.7000  -21.1400
            21  C1b C    19.9500  -18.6200
            22  N1b N    19.1800  -19.8800
            23  C8y C    17.7800  -19.8800
            24  C8x C    17.0800  -18.6200
            25  C8x C    15.6800  -18.6200
            26  C8y C    14.9800  -19.8100
            27  C8x C    15.6800  -21.0700
            28  C8x C    17.0800  -21.0700
            29  C2c C    13.5800  -19.8100
            30  N1a N    12.8800  -21.0700
            31  N2b N    12.8800  -18.6200
            32  C7a C    13.5800  -17.4300
            33  O7a O    14.9800  -17.4300
            34  O6a O    12.8800  -16.2400
            35  C1b C    15.6800  -16.2400
            36  C1b C    17.0800  -16.2400
            37  C1b C    17.7800  -15.0500
            38  C1b C    19.1800  -15.0500
            39  C1b C    19.8800  -13.7900
            40  C1a C    21.3500  -13.7900
            41  C8y C    28.2800  -19.3200
            42  N5x N    27.0900  -20.0200
            43  C8x C    27.0900  -21.4200
            44  C8x C    28.2800  -22.1200
            45  C8x C    29.4700  -21.4200
            46  C8x C    29.4700  -20.0200
BOND        49
            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

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