KEGG   DRUG: Dabigatran etexilate
Entry
D07144                      Drug                                   

Name
Dabigatran etexilate (USAN/INN);
Pradaxa (TN)
Formula
C34H41N7O5
Exact mass
627.3169
Mol weight
627.7332
Structure
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
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)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D07144
Prodrugs [br08324.html]
 D07144
Other DBs
CAS: 211915-06-9
PubChem: 51091483
ChEBI: 70746
ChEMBL: CHEMBL539697
LigandBox: D07144
NIKKAJI: J2.566.951G
KCF data

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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