KEGG   DRUG: D01444Help
Entry
D01444                      Drug                                   

Name
Bunitrolol hydrochloride (JAN);
Betrilol (TN)
Formula
C14H20N2O2. HCl
Exact mass
284.1292
Mol weight
284.7817
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Target
alpha1-adrenergic receptor antagonist [HSA:146 147 148] [KO:K04137 K04136 K04135];
beta1-adrenergic receptor antagonist [HSA:153] [KO:K04141];
beta2-adrenergic receptor antagonist [HSA:154] [KO:K04142];
beta3-adrenergic receptor antagonist [HSA:155] [KO:K04143]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
hsa04970  Salivary secretion  
 
Metabolism
Enzyme: CYP2D6 [HSA:1565]
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Bunitrolol
      D01444  Bunitrolol hydrochloride (JAN)
    beta1-adrenergic receptor
     Bunitrolol
      D01444  Bunitrolol hydrochloride (JAN)
    beta2-adrenergic receptor
     Bunitrolol
      D01444  Bunitrolol hydrochloride (JAN)
    beta3-adrenergic receptor
     Bunitrolol
      D01444  Bunitrolol hydrochloride (JAN)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP2D6
   Bunitrolol
    D01444  Bunitrolol hydrochloride (JAN)
BRITE hierarchy
Other DBs
CAS: 
29876-08-2
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        19
            1   X   Cl   28.0805  -16.6064
            2   C8x C    23.8210  -17.5700
            3   C8x C    23.8151  -16.1619
            4   C8x C    22.6058  -18.2711
            5   C8y C    22.6058  -15.4608
            6   C8x C    21.3906  -17.5641
            7   C8y C    21.3906  -16.1619
            8   C3b C    20.1755  -15.4608
            9   N3a N    18.9614  -14.7713
            10  O2a O    22.6071  -14.0631
            11  C1b C    23.8183  -13.3656
            12  C1c C    25.0282  -14.0656
            13  C1b C    26.2394  -13.3679
            14  N1b N    27.4491  -14.0682
            15  C1d C    28.6603  -13.3705
            16  O1a O    25.0267  -15.4634
            17  C1a C    29.8702  -14.0705
            18  C1a C    28.6618  -11.9727
            19  C1a C    29.8666  -12.6577
BOND        18
            1    14  15 1
            2     7   8 1
            3     8   9 3
            4     6   7 2
            5     5  10 1
            6     2   3 1
            7    10  11 1
            8     2   4 2
            9    11  12 1
            10    3   5 2
            11   12  13 1
            12    4   6 1
            13   13  14 1
            14   16  12 1
            15   15  17 1
            16   15  18 1
            17    5   7 1
            18   15  19 1

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