KEGG   DRUG: Dabigatran
Entry
D09707                      Drug                                   

Name
Dabigatran (USAN/INN)
Formula
C25H25N7O3
Exact mass
471.2019
Mol weight
471.5111
Structure
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
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Serine peptidases
    F2
     D09707  Dabigatran (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug transporters
  D09707
Prodrugs [br08324.html]
 D09707
Other DBs
CAS: 211914-51-1
PubChem: 124490447
ChEBI: 70752
ChEMBL: CHEMBL48361
PDB-CCD: 4CC[PDBj]
LigandBox: D09707
LinkDB
KCF data

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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