KEGG   DRUG: DabigatranHelp
Entry
D09707                      Drug                                   

Name
Dabigatran (USAN/INN)
Formula
C25H25N7O3
Exact mass
471.2019
Mol weight
471.5111
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
Same as: C21556
Chemical structure group: DG00164
Product (DG00164): D07082<JP/US>
Efficacy
Anticoagulant, Thrombin inhibitor
Comment
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
Brite
USP drug classification [BR:br08302]
 Blood Products/Modifiers/Volume Expanders
  Anticoagulants
   Dabigatran
    D09707  Dabigatran (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Not elsewhere classified
  Immune system
   Complement and coagulation
    F2
     D09707  Dabigatran (USAN/INN)
Prodrugs [br08324.html]
 D09707
BRITE hierarchy
Other DBs
CAS: 211914-51-1
PubChem: 124490447
ChEBI: 70752
ChEMBL: CHEMBL48361
PDB-CCD: 4CC[PDBj]
LigandBox: D09707
LinkDB All DBs
KCF data Show

ATOM        35
            1   O6a O    32.5500  -25.9000
            2   C6a C    31.3600  -25.2000
            3   C1b C    30.1700  -25.9000
            4   C1b C    28.9800  -25.2000
            5   N1c N    27.7900  -25.9000
            6   C5a C    26.6000  -25.2000
            7   C8y C    25.4100  -25.9000
            8   O5a O    26.6000  -23.8000
            9   C8x C    24.1500  -25.2000
            10  C8y C    22.9600  -25.9000
            11  C8y C    22.9600  -27.3000
            12  C8x C    24.1500  -28.0000
            13  C8x C    25.4100  -27.3000
            14  O6a O    31.3600  -23.8000
            15  N5x N    21.6300  -25.4800
            16  C8y C    20.7900  -26.6000
            17  N4y N    21.6300  -27.7900
            18  C1a C    21.2100  -29.1200
            19  C1b C    19.4600  -26.6000
            20  N1b N    18.6900  -27.8600
            21  C8y C    17.2900  -27.8600
            22  C8x C    16.5900  -26.6000
            23  C8x C    15.1900  -26.6000
            24  C8y C    14.4900  -27.7900
            25  C8x C    15.1900  -29.0500
            26  C8x C    16.5900  -29.0500
            27  C2c C    13.0900  -27.7900
            28  N1a N    12.3900  -29.0500
            29  N2a N    12.3900  -26.6000
            30  C8y C    27.7900  -27.3000
            31  N5x N    26.6000  -28.0000
            32  C8x C    26.6000  -29.4000
            33  C8x C    27.7900  -30.1000
            34  C8x C    28.9800  -29.4000
            35  C8x C    28.9800  -28.0000
BOND        38
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 2
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    2  14 2
            15   10  15 1
            16   15  16 2
            17   16  17 1
            18   11  17 1
            19   17  18 1
            20   16  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 2
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   21  26 1
            29   24  27 1
            30   27  28 1
            31   27  29 2
            32    5  30 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1

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