KEGG   DRUG: LabetalolHelp
Entry
D08106                      Drug                                   

Name
Labetalol (INN)
Formula
C19H24N2O3
Exact mass
328.1787
Mol weight
328.4055
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Cardiovascular agent
 DG01466  Adrenergic receptor antagonist
  DG01464  beta-Adrenergic receptor antagonist
   DG01461  beta1-Adrenergic receptor antagonist
   DG01462  beta2-Adrenergic receptor antagonist
   DG01463  beta3-Adrenergic receptor antagonist
  DG01465  alpha-Adrenergic receptor antagonist
   DG01457  alpha1-Adrenergic receptor antagonist
Remark
Same as: 
ATC code: 
Chemical group: 
Activity
Antihypertensive, alpha1/beta-Adrenergic receptor antagonist
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137];
ADRB1 [HSA:153] [KO:K04141];
ADRB2 [HSA:154] [KO:K04142];
ADRB3 [HSA:155] [KO:K04143]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Adrenergic signaling in cardiomyocytes
Vascular smooth muscle contraction
Salivary secretion
Interaction
Drug interaction
Structure map
beta-Adrenergic receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C07 BETA BLOCKING AGENTS
   C07A BETA BLOCKING AGENTS
    C07AG Alpha and beta blocking agents
     C07AG01 Labetalol
      D08106  Labetalol (INN)
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Beta-adrenergic Blocking Agents
   Labetalol
    D08106  Labetalol (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Labetalol
      D08106  Labetalol (INN)
    beta1-adrenergic receptor
     Labetalol
      D08106  Labetalol (INN)
    beta2-adrenergic receptor
     Labetalol
      D08106  Labetalol (INN)
    beta3-adrenergic receptor
     Labetalol
      D08106  Labetalol (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP2D6
   Labetalol
    D08106  Labetalol (INN)
BRITE hierarchy
Other DBs
CAS: 
36894-69-6
PubChem: 
ChEBI: 
ChEMBL: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        24
            1   C8y C    13.1600  -15.8200
            2   C8y C    13.1600  -14.4200
            3   C8x C    14.3500  -13.7200
            4   C8x C    15.6100  -14.4200
            5   C8y C    15.6100  -15.8200
            6   C8x C    14.3500  -16.5200
            7   C1c C    16.8000  -16.5200
            8   C1b C    18.0600  -15.8200
            9   N1b N    19.2500  -16.5200
            10  C1c C    20.4400  -15.8200
            11  C1b C    21.7000  -16.5200
            12  C1b C    22.8900  -15.8200
            13  C8y C    24.0800  -16.5200
            14  C5a C    11.9700  -16.5200
            15  N1a N    10.7800  -15.8200
            16  O5a O    11.9700  -17.9200
            17  O1a O    11.9700  -13.7200
            18  O1a O    16.8000  -17.9200
            19  C1a C    20.4400  -14.4200
            20  C8x C    25.3400  -15.8200
            21  C8x C    26.5300  -16.5200
            22  C8x C    26.5300  -17.9200
            23  C8x C    25.3400  -18.6200
            24  C8x C    24.0800  -17.9200
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    1  14 1
            15   14  15 1
            16   14  16 2
            17    2  17 1
            18    7  18 1
            19   10  19 1
            20   13  20 2
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   13  24 1

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