KEGG   DRUG: Labetalol
Entry
D08106                      Drug                                   

Name
Labetalol (INN)
Formula
C19H24N2O3
Exact mass
328.1787
Mol weight
328.4055
Structure
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: C07063
ATC code: C07AG01
Chemical structure group: DG00320
Product (DG00320): D00600<JP/US>
Efficacy
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]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Interaction
Structure map
map07214  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)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D08106  Labetalol (INN)
    ADRB1
     D08106  Labetalol (INN)
    ADRB2
     D08106  Labetalol (INN)
Other DBs
CAS: 36894-69-6
PubChem: 96024796
ChEBI: 6343
ChEMBL: CHEMBL429
DrugBank: DB00598
LigandBox: D08106
NIKKAJI: J19.703C
LinkDB
KCF data

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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