KEGG   DRUG: Bosentan
Entry
D07538                      Drug                                   

Name
Bosentan (INN)
Formula
C27H29N5O6S
Exact mass
551.1839
Mol weight
551.6141
Structure
Simcomp
Class
Cardiovascular agent
 DG01502  Endothelin receptor antagonist
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inducer
 DG02886  CYP2C9 inducer
 DG01635  CYP3A4 inducer
Remark
ATC code: C02KX01
Chemical structure group: DG00266
Product (DG00266): D01227<JP/US>
Efficacy
Antihypertensive, Endothelin receptor antagonist
Target
EDNR [HSA:1909 1910] [KO:K04197 K04198]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Interaction
CYP induction: CYP2C9 [HSA:1559], CYP3A4 [HSA:1576]
Structure map
map07229  Angiotensin receptor and endothelin receptor antagonists
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C02 ANTIHYPERTENSIVES
   C02K OTHER ANTIHYPERTENSIVES
    C02KX Antihypertensive for pulmonary arterial hypertension
     C02KX01 Bosentan
      D07538  Bosentan (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Endothelin
    EDNR
     D07538  Bosentan (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07538
Other DBs
CAS: 147536-97-8
PubChem: 51091861
ChEBI: 51450
ChEMBL: CHEMBL957
PDB-CCD: K86[PDBj]
LigandBox: D07538
NIKKAJI: J594.472D
LinkDB
KCF data

ATOM        39
            1   C8y C    16.8194  -13.8223
            2   C8x C    15.6323  -13.1240
            3   C8x C    14.3753  -13.8223
            4   C8y C    14.3753  -15.2189
            5   C8x C    15.6323  -15.9172
            6   C8x C    16.8194  -15.2189
            7   N5x N    18.0065  -15.9172
            8   C8y C    19.2635  -15.2189
            9   N1b N    19.2636  -13.8223
            10  O2a O    21.6377  -18.0121
            11  C1b C    21.6377  -19.4087
            12  C1b C    22.8248  -20.1070
            13  O1a O    24.0120  -19.4087
            14  C8x C    24.0120  -18.0121
            15  C8x C    22.8248  -17.3138
            16  C8y C    16.8194  -18.0121
            17  N5x N    15.6323  -17.3138
            18  C8x C    14.3753  -18.0121
            19  C8x C    14.3753  -19.4087
            20  C8x C    15.6323  -20.1070
            21  N5x N    16.8194  -19.4087
            22  C8y C    18.0065  -17.3138
            23  N5x N    19.1936  -18.0121
            24  C8y C    22.8248  -15.9172
            25  C8x C    25.2691  -17.3138
            26  C8x C    25.2689  -15.9172
            27  C8y C    24.0120  -15.2189
            28  C8y C    20.4506  -15.9172
            29  C8y C    20.4506  -17.3138
            30  O2a O    21.6377  -15.2189
            31  O2a O    24.0118  -13.8223
            32  C1d C    13.1882  -15.9172
            33  O3c O    19.1238  -12.2162
            34  C1a C    25.2689  -13.1240
            35  S4a S    18.0065  -13.1240
            36  O3c O    16.6797  -12.2162
            37  C1a C    12.0011  -15.2189
            38  C1a C    13.1882  -17.3138
            39  C1a C    12.0011  -16.6155
BOND        42
            1    19  20 2
            2    20  21 1
            3    21  16 2
            4     2   3 2
            5     3   4 1
            6    22  16 1
            7    23  22 2
            8     4   5 2
            9     5   6 1
            10    6   1 2
            11   24  15 1
            12   14  25 1
            13   25  26 2
            14   26  27 1
            15   27  24 2
            16   10  11 1
            17   11  12 1
            18   12  13 1
            19   28  29 2
            20   29  10 1
            21   24  30 1
            22   30  28 1
            23    7  22 1
            24   23  29 1
            25   28   8 1
            26   14  15 2
            27   27  31 1
            28    4  32 1
            29    1   2 1
            30    7   8 2
            31    8   9 1
            32    9  35 1
            33   35  33 2
            34   35   1 1
            35   31  34 1
            36   16  17 1
            37   17  18 2
            38   35  36 2
            39   18  19 1
            40   32  37 1
            41   32  38 1
            42   32  39 1

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