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KEGG   DRUG: Levodopa
Entry
D00059                      Drug                                   
Name
Levodopa (JP18/USP/INN);
Dopar (TN)
Product
INBRIJA (Acorda Therapeutics)
Formula
C9H11NO4
Exact mass
197.0688
Mol weight
197.1879
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01967  Antiparkinson agent
Remark
Same as: C00355
Therapeutic category: 1164
ATC code: N04BA01
Product: D00059<JP/US>
Product (mixture): D00253<JP/US> D02135<JP> D10293<JP/US>
Efficacy
Antiparkinsonian
  Disease
Parkinson disease [DS:H00057]
Parkinsonism [DS:H01600]
Comment
Dopamine precursor
Active form of prodrug: Dopamine [DR:D07870]
Target
DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BA Dopa and dopa derivatives
     N04BA01 Levodopa
      D00059  Levodopa (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Precursors and/or L-Amino Acid Decarboxylase Inhibitors
   Levodopa
    D00059  Levodopa (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1164  Levodopas
     D00059  Levodopa (JP18/USP/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   D00059  Levodopa
  DG01967  Antiparkinson agent
   D00059  Levodopa
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00059  Levodopa
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD
     D00059  Levodopa (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00059  Levodopa
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00059
Prodrugs [br08324.html]
 D00059
Other DBs
CAS: 59-92-7
PubChem: 7847127
ChEBI: 15765
PDB-CCD: DAH[PDBj]
LigandBox: D00059
NIKKAJI: J9.225H
LinkDB
KCF data

ATOM        14
            1   C8y C    22.9600  -19.2500
            2   C8y C    22.9600  -20.6500
            3   C8x C    24.1500  -18.5500
            4   O1a O    21.7000  -18.5500
            5   C8x C    24.1500  -21.3500
            6   O1a O    21.7000  -21.3500
            7   C8y C    25.3400  -19.2500
            8   C8x C    25.3400  -20.6500
            9   C1b C    26.6000  -18.6200
            10  C1c C    27.7900  -19.2500
            11  C6a C    28.9800  -18.6200
            12  N1a N    27.7900  -20.6500
            13  O6a O    30.2400  -19.2500
            14  O6a O    28.9800  -17.2200
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     5   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Up
            12   11  13 1
            13   11  14 2
            14    7   8 2

» Japanese version   » Back

KEGG   DRUG: Pergolide mesylate
Entry
D00502                      Drug                                   
Name
Pergolide mesylate (USP);
Pergolide mesilate (JAN);
Permax (TN)
Formula
C19H26N2S. CH4SO3
Exact mass
410.1698
Mol weight
410.5938
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Remark
Therapeutic category: 1169
ATC code: N04BC02
Chemical structure group: DG00861
Product (DG00861): D00502<JP>
Efficacy
Antiparkinsonian, Dopamine receptor agonist
Comment
Ergot alkaloid derivative
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC02 Pergolide
      D00502  Pergolide mesylate (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00502  Pergolide mesylate (USP); Pergolide mesilate (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00861  Pergolide
    D00502  Pergolide mesylate
  DG01964  Ergot alkaloid
   DG00861  Pergolide
    D00502  Pergolide mesylate
  DG01967  Antiparkinson agent
   DG00861  Pergolide
    D00502  Pergolide mesylate
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00502  Pergolide mesylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D00502  Pergolide mesylate (USP) <JP>
    DRD2
     D00502  Pergolide mesylate (USP) <JP>
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00861  Pergolide
  DG01964  Ergot alkaloid
   DG00861  Pergolide
  DG01967  Antiparkinson agent
   DG00861  Pergolide
Other DBs
CAS: 66104-23-2
PubChem: 7847568
ChEBI: 8021
LigandBox: D00502
NIKKAJI: J394.691F
LinkDB
KCF data

ATOM        27
            1   C8y C    18.8582  -21.8811
            2   C8y C    18.8640  -20.5217
            3   C8y C    20.0310  -22.5639
            4   C8y C    17.6679  -22.5579
            5   C1y C    20.0368  -19.8390
            6   C8x C    17.6855  -19.8156
            7   C1x C    21.2097  -21.8870
            8   C8x C    20.0310  -23.9233
            9   N4x N    17.6679  -23.9233
            10  C8x C    16.4893  -21.8637
            11  C1y C    21.2097  -20.5217
            12  C1x C    20.0484  -18.4796
            13  C8x C    16.4951  -20.4924
            14  N1y N    22.3941  -19.8566
            15  C1y C    21.2329  -17.8144
            16  C1x C    22.4057  -18.4970
            17  C1b C    23.5610  -20.5391
            18  C1b C    21.2388  -16.4432
            19  C1b C    24.7513  -19.8682
            20  S2a S    22.4233  -15.7663
            21  C1a C    25.9241  -20.5625
            22  C1a C    22.4349  -14.4011
            23  S4a S    31.2682  -20.5100
            24  C1a C    29.8738  -20.4926
            25  O1d O    32.6628  -20.5042
            26  O1d O    31.2682  -19.1039
            27  O1d O    31.2625  -21.9104
BOND        29
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1
            17   15  18 1 #Up
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22    7  11 1
            23    8   9 1
            24   10  13 2
            25   15  16 1
            26   23  24 1
            27   23  25 1
            28   23  26 2
            29   23  27 2

» Japanese version   » Back

KEGG   DRUG: Pramipexole dihydrochloride
Entry
D00559                      Drug                                   
Name
Pramipexole dihydrochloride (USP);
Pramipexole hydrochloride hydrate (JAN);
Pramipexole dihydrochloride monohydrate;
Mirapex (TN)
Product
MIRAPEX (Boehringer Ingelheim Pharmaceuticals)
  Generic
PRAMIPEXOLE (Camber Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (A-S Medication Solutions), PRAMIPEXOLE DIHYDROCHLORIDE (A-S Medication Solutions), PRAMIPEXOLE DIHYDROCHLORIDE (Alembic Pharmaceuticals Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Alembic Pharmaceuticals Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Alembic Pharmaceuticals Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Alembic Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (Alembic Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (American Health Packaging), PRAMIPEXOLE DIHYDROCHLORIDE (Aurobindo Pharma Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Bryant Ranch Prepack), PRAMIPEXOLE DIHYDROCHLORIDE (Bryant Ranch Prepack), PRAMIPEXOLE DIHYDROCHLORIDE (Bryant Ranch Prepack), PRAMIPEXOLE DIHYDROCHLORIDE (Bryant Ranch Prepack), PRAMIPEXOLE DIHYDROCHLORIDE (Dr. Reddy's Laboratories Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Glenmark Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (Golden State Medical Supply), PRAMIPEXOLE DIHYDROCHLORIDE (Ingenus Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (Macleods Pharmaceuticals Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Major Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (NorthStar RxLLC), PRAMIPEXOLE DIHYDROCHLORIDE (Rising Pharma Holdings), PRAMIPEXOLE DIHYDROCHLORIDE (ScieGen Pharmaceuticals), PRAMIPEXOLE DIHYDROCHLORIDE (Strides Pharma Science Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Torrent Pharmaceuticals Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Unichem Pharmaceuticals (USA)), PRAMIPEXOLE DIHYDROCHLORIDE (Vitruvias Therapeutics), PRAMIPEXOLE DIHYDROCHLORIDE (Xiamen LP Pharmaceutical), PRAMIPEXOLE DIHYDROCHLORIDE (Zydus Lifesciences Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Zydus Lifesciences Limited), PRAMIPEXOLE DIHYDROCHLORIDE (Zydus Pharmaceuticals USA), PRAMIPEXOLE DIHYDROCHLORIDE (Zydus Pharmaceuticals USA)
Formula
C10H17N3S. 2HCl. H2O
Exact mass
301.0782
Mol weight
302.2642
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01967  Antiparkinson agent
Remark
Therapeutic category: 1169 1190
ATC code: N04BC05
Chemical structure group: DG00863
Product (DG00863): D00559<JP/US>
Efficacy
Antidepressant, Antiparkinsonian, Dopamine receptor agonist
  Disease
Parkinson disease [DS:H00057]
Restless legs syndrome [DS:H01597]
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
DRD4 [HSA:1815] [KO:K04147]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC05 Pramipexole
      D00559  Pramipexole dihydrochloride (USP) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Agonists
   Pramipexole
    D00559  Pramipexole dihydrochloride (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00559  Pramipexole dihydrochloride (USP); Pramipexole hydrochloride hydrate (JAN)
   119  Miscellaneous
    1190  Miscellaneous
     D00559  Pramipexole dihydrochloride (USP); Pramipexole hydrochloride hydrate (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00863  Pramipexole
    D00559  Pramipexole dihydrochloride
  DG01967  Antiparkinson agent
   DG00863  Pramipexole
    D00559  Pramipexole dihydrochloride
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00559  Pramipexole dihydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D00559  Pramipexole dihydrochloride (USP) <JP/US>
    DRD3
     D00559  Pramipexole dihydrochloride (USP) <JP/US>
    DRD4
     D00559  Pramipexole dihydrochloride (USP) <JP/US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D00559
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00559
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00863  Pramipexole
  DG01967  Antiparkinson agent
   DG00863  Pramipexole
Other DBs
CAS: 191217-81-9
PubChem: 7847625
ChEBI: 51147 8356
LigandBox: D00559
NIKKAJI: J1.992.469F
LinkDB
KCF data

ATOM        17
            1   C8y C    21.1335  -18.9431
            2   C8y C    21.1744  -17.5455
            3   N5x N    22.5777  -19.3681
            4   C1x C    20.0330  -19.6475
            5   C1x C    20.0274  -16.8467
            6   S2x S    22.5720  -17.1086
            7   C8y C    23.3987  -18.2384
            8   C1x C    18.8276  -18.9548
            9   C1y C    18.8219  -17.5513
            10  N1a N    24.8023  -18.2793
            11  N1b N    17.6048  -16.8524
            12  C1b C    16.3936  -17.5572
            13  C1b C    15.1884  -16.8583
            14  C1a C    13.9771  -17.5629
            15  X   Cl   29.1282  -17.3329
            16  O0  O    29.1804  -19.7534
            17  X   Cl   29.1282  -17.3329
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    6   7 1
            15    8   9 1
BRACKET     1    27.5100  -18.2000   27.5100  -16.5200
            1    30.0300  -16.5200   30.0300  -18.2000
            1  2
 ORIGINAL  1   15
 REPEAT    1   17

» Japanese version   » Back

KEGG   DRUG: Fenoldopam mesylate
Entry
D00613                      Drug                                   
Name
Fenoldopam mesylate (USP);
Corlopam (TN)
Product
CORLOPAM (Hospira)
Formula
C16H16ClNO3. CH4SO3
Exact mass
401.07
Mol weight
401.8618
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01467  Dopamine D1-receptor agonist
Remark
ATC code: C01CA19
Chemical structure group: DG00226
Product (DG00226): D00613<US>
Efficacy
Antihypertensive, Dopamine D1 receptor agonist
Comment
Benzazepine derivative
Target
DRD1 [HSA:1812] [KO:K04144]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA19 Fenoldopam
      D00613  Fenoldopam mesylate (USP) <US>
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01467  Dopamine D1-receptor agonist
    DG00226  Fenoldopam
     D00613  Fenoldopam mesylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D00613  Fenoldopam mesylate (USP) <US>
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01467  Dopamine D1-receptor agonist
    DG00226  Fenoldopam
Other DBs
CAS: 67227-57-0
PubChem: 7847679
ChEBI: 5003
LigandBox: D00613
NIKKAJI: J246.914F
LinkDB
KCF data

ATOM        26
            1   S4a S    23.2400  -16.3100
            2   C1a C    21.8400  -16.3100
            3   O1d O    24.6400  -16.3100
            4   O1d O    23.2400  -14.9100
            5   O1d O    23.2400  -17.7100
            6   C1x C    17.2900  -20.1600
            7   C8y C    16.4500  -19.0400
            8   C8y C    16.8000  -17.7100
            9   C1y C    18.0600  -17.1500
            10  C1x C    18.6900  -20.1600
            11  C1x C    19.3200  -17.7800
            12  N1x N    19.6000  -19.1100
            13  C8x C    15.7500  -16.7300
            14  C8y C    14.3500  -17.1500
            15  C8y C    14.0000  -18.4800
            16  C8y C    15.1200  -19.4600
            17  O1a O    12.6700  -18.9000
            18  O1a O    13.3700  -16.1700
            19  X   Cl   14.7700  -20.8600
            20  C8y C    18.0600  -15.7500
            21  C8x C    19.2500  -15.0500
            22  C8x C    19.2500  -13.6500
            23  C8y C    18.0600  -12.9500
            24  C8x C    16.8000  -13.6500
            25  C8x C    16.8000  -15.0500
            26  O1a O    18.0600  -11.5500
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     8   9 1
            6     6  10 1
            7     9  11 1
            8     7   8 1
            9    10  12 1
            10    6   7 1
            11   11  12 1
            12    8  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16    7  16 2
            17   15  17 1
            18   14  18 1
            19   16  19 1
            20    9  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1

» Japanese version   » Back

KEGG   DRUG: Dopamine hydrochloride
Entry
D00633                      Drug                                   
Name
Dopamine hydrochloride (JP18/USP);
Actopamin (TN);
Intropin (TN)
Product
DOPAMINE HCI (HF Acquisition Co LLC), DOPAMINE HCI (HF Acquisition Co. LLC), DOPAMINE HCI IN 5% DEXTROSE (HF Acquisition Co LLC), DOPAMINE HYDROCHLORIDE (HF Acquisition Co LLC), DOPAMINE HYDROCHLORIDE (Henry Schein), DOPAMINE HYDROCHLORIDE (Henry Schein), DOPAMINE HYDROCHLORIDE (Hospira), DOPAMINE HYDROCHLORIDE (Medical Purchasing Solutions), DOPAMINE HYDROCHLORIDE AND DEXTROSE (Baxter Healthcare Corporation), DOPAMINE HYDROCHLORIDE IN DEXTROSE (Hospira)
  Generic
DOPAMINE HYDROCHLORIDE (HF Acquisition Co LLC), DOPAMINE HYDROCHLORIDE (HF Acquisition Co LLC), DOPAMINE HYDROCHLORIDE (Hikma Pharmaceuticals USA), DOPAMINE HYDROCHLORIDE (Medical Purchasing Solutions)
Formula
C8H11NO2. HCl
Exact mass
189.0557
Mol weight
189.6394
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01699  Catecholamine cardiotonic
Neuropsychiatric agent
 DG01472  Dopamine agonist
Metabolizing enzyme substrate
 DG01592  COMT substrate
 DG02917  MAO substrate
  DG03179  MAOB substrate
Transporter substrate
 DG02854  SLC22A2 substrate
Remark
Therapeutic category: 2119
ATC code: C01CA04
Chemical structure group: DG00213
Product (DG00213): D00633<JP/US>
Efficacy
Cardiotonic, Dopamine receptor agonist
  Disease
Myocardial infarction [DS:H01730]
Comment
Catecholamine derivative
Target
DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: MAOB [HSA:4129], COMT [HSA:1312]
Transporter: SLC22A2 [HSA:6582]
Interaction
Structure map
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA04 Dopamine
      D00633  Dopamine hydrochloride (JP18/USP) <JP/US>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   211  Cardiotonics
    2119  Others
     D00633  Dopamine hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00213  Dopamine
     D00633  Dopamine hydrochloride
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00213  Dopamine
    D00633  Dopamine hydrochloride
 Metabolizing enzyme substrate
  DG01592  COMT substrate
   DG00213  Dopamine
    D00633  Dopamine hydrochloride
  DG02917  MAO substrate
   DG03179  MAOB substrate
    DG00213  Dopamine
     D00633  Dopamine hydrochloride
 Transporter substrate
  DG02854  SLC22A2 substrate
   DG00213  Dopamine
    D00633  Dopamine hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD
     D00633  Dopamine hydrochloride (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00633  Dopamine hydrochloride
  D00633  Dopamine hydrochloride injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00633
 Drug transporters
  D00633
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00213  Dopamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00213  Dopamine
 Metabolizing enzyme substrate
  DG01592  COMT substrate
   DG00213  Dopamine
  DG02917  MAO substrate
   DG03179  MAOB substrate
    DG00213  Dopamine
 Transporter substrate
  DG02854  SLC22A2 substrate
   DG00213  Dopamine
Other DBs
CAS: 62-31-7
PubChem: 7847699
ChEBI: 4698
LigandBox: D00633
NIKKAJI: J237.158H
LinkDB
KCF data

ATOM        12
            1   C8y C    28.7000  -14.7000
            2   C8x C    27.5100  -14.0000
            3   C8x C    28.7000  -16.1000
            4   C1b C    29.8900  -14.0000
            5   C8y C    26.3200  -14.7000
            6   C8x C    27.5100  -16.8000
            7   C1b C    31.1500  -14.7000
            8   C8y C    26.3200  -16.1000
            9   O1a O    25.0600  -14.0000
            10  N1a N    32.3400  -14.0000
            11  O1a O    25.0600  -16.8000
            12  X   Cl   32.5500  -16.8000
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2

» Japanese version   » Back

KEGG   DRUG: Ergotamine tartrate
Entry
D00679                      Drug                                   
Name
Ergotamine tartrate (JP18/USP);
Ergomar (TN)
Product
  Generic
ERGOMAR (TerSera Therapeutics)
Formula
(C33H35N5O5)2. C4H6O6
Exact mass
1312.5441
Mol weight
1313.4098
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01518  5-HT1B/1D-receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: N02CA02
Chemical structure group: DG00834
Product (DG00834): D00679<US>
Product (mixture): D07585<JP> D07600<US>
Efficacy
Antimigraine, Vasoconstrictor, alpha1-Adrenergic receptor antagonist, Serotonin receptor antagonist
Comment
Elgot alkaloid
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
HTR1A [HSA:3350] [KO:K04153]
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07048  Antimigraines
map07215  alpha-Adrenergic receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA02 Ergotamine
      D00679  Ergotamine tartrate (JP18/USP) <US>
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Ergotamine
    D00679  Ergotamine tartrate (JP18/USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00834  Ergotamine
     D00679  Ergotamine tartrate
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00834  Ergotamine
     D00679  Ergotamine tartrate
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00834  Ergotamine
    D00679  Ergotamine tartrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00834  Ergotamine
     D00679  Ergotamine tartrate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D00679  Ergotamine tartrate (JP18/USP) <US>
   Serotonin
    HTR1A
     D00679  Ergotamine tartrate (JP18/USP) <US>
    HTR1B
     D00679  Ergotamine tartrate (JP18/USP) <US>
    HTR1D
     D00679  Ergotamine tartrate (JP18/USP) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00679  Ergotamine tartrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00679
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00834  Ergotamine
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00834  Ergotamine
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00834  Ergotamine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00834  Ergotamine
Other DBs
CAS: 379-79-3
PubChem: 7847745
ChEBI: 4827
LigandBox: D00679
NIKKAJI: J349.646E
LinkDB
KCF data

ATOM        96
            1   C1z C    20.7987  -14.2382
            2   N1y N    20.7919  -15.5582
            3   C1y C    21.9436  -13.5783
            4   O2x O    19.6404  -13.5783
            5   O1a O    20.7853  -12.9184
            6   C1y C    21.9301  -16.2250
            7   C5x C    18.5022  -15.5649
            8   N1y N    23.0817  -14.2450
            9   C1x C    21.9436  -12.2583
            10  C1z C    18.5022  -14.2382
            11  C5x C    23.0749  -15.5717
            12  C1b C    21.9301  -17.5448
            13  O5x O    17.5595  -16.5011
            14  C1x C    24.2266  -13.5918
            15  C1x C    24.2332  -12.2651
            16  N1b N    16.8119  -13.5043
            17  C1a C    18.4956  -12.8241
            18  O5x O    24.2266  -16.2384
            19  C8y C    23.0614  -18.2115
            20  C5a C    15.3169  -14.2247
            21  C8x C    23.0480  -19.5315
            22  C8x C    24.2063  -17.5583
            23  C1y C    15.3169  -15.5582
            24  O5a O    14.1653  -13.5648
            25  C8x C    24.1862  -20.1983
            26  C8x C    25.3376  -18.2250
            27  C2x C    14.1653  -16.2115
            28  C1x C    16.4551  -16.2115
            29  C8x C    25.3310  -19.5450
            30  C2y C    14.1653  -17.5381
            31  N1y N    16.4551  -17.5381
            32  C8y C    13.0138  -18.1914
            33  C1y C    15.3169  -18.2049
            34  C1a C    17.6066  -18.2049
            35  C8y C    13.0138  -19.5247
            36  C8x C    11.8690  -17.5313
            37  C1x C    15.3101  -19.5315
            38  C8y C    14.1586  -20.1848
            39  C8y C    11.8690  -20.1848
            40  C8x C    10.7242  -18.1914
            41  C8x C    14.1586  -21.5046
            42  N4x N    11.8690  -21.5046
            43  C8x C    10.7242  -19.5247
            44  C1c C    30.7344  -17.4708
            45  C1c C    31.9466  -16.7704
            46  C6a C    29.5222  -16.7771
            47  O1a O    30.7412  -18.8716
            48  C6a C    33.1588  -17.4641
            49  O1a O    31.9399  -15.3629
            50  O6a O    28.3100  -17.4776
            51  O6a O    29.5155  -15.3696
            52  O6a O    34.3710  -16.7636
            53  O6a O    33.1519  -18.8648
            54  C1z C    20.7987  -14.2382
            55  N1y N    20.7919  -15.5582
            56  C1y C    21.9301  -16.2250
            57  C5x C    23.0749  -15.5717
            58  O5x O    24.2266  -16.2384
            59  N1y N    23.0817  -14.2450
            60  C1y C    21.9436  -13.5783
            61  C1x C    21.9436  -12.2583
            62  C1x C    24.2332  -12.2651
            63  C1x C    24.2266  -13.5918
            64  C1b C    21.9301  -17.5448
            65  C8y C    23.0614  -18.2115
            66  C8x C    23.0480  -19.5315
            67  C8x C    24.1862  -20.1983
            68  C8x C    25.3310  -19.5450
            69  C8x C    25.3376  -18.2250
            70  C8x C    24.2063  -17.5583
            71  C5x C    18.5022  -15.5649
            72  O5x O    17.5595  -16.5011
            73  C1z C    18.5022  -14.2382
            74  O2x O    19.6404  -13.5783
            75  N1b N    16.8119  -13.5043
            76  C5a C    15.3169  -14.2247
            77  C1y C    15.3169  -15.5582
            78  C2x C    14.1653  -16.2115
            79  C2y C    14.1653  -17.5381
            80  C8y C    13.0138  -18.1914
            81  C8y C    13.0138  -19.5247
            82  C8y C    14.1586  -20.1848
            83  C8x C    14.1586  -21.5046
            84  N4x N    11.8690  -21.5046
            85  C8y C    11.8690  -20.1848
            86  C8x C    10.7242  -19.5247
            87  C8x C    10.7242  -18.1914
            88  C8x C    11.8690  -17.5313
            89  C1x C    15.3101  -19.5315
            90  C1y C    15.3169  -18.2049
            91  N1y N    16.4551  -17.5381
            92  C1x C    16.4551  -16.2115
            93  C1a C    17.6066  -18.2049
            94  O5a O    14.1653  -13.5648
            95  C1a C    18.4956  -12.8241
            96  O1a O    20.7853  -12.9184
BOND        109
            1    44  45 1
            2    44  46 1
            3    44  47 1 #Up
            4    45  48 1
            5    45  49 1 #Up
            6    46  50 1
            7    46  51 2
            8    48  52 1
            9    48  53 2
            10    1   2 1
            11    1   3 1
            12    1   4 1
            13    1   5 1 #Down
            14    2   6 1
            15    2   7 1
            16    3   8 1
            17    3   9 1
            18    4  10 1
            19    6  11 1
            20    6  12 1 #Down
            21    7  13 2
            22    8  14 1
            23    9  15 1
            24   10  16 1 #Down
            25   10  17 1 #Up
            26   11  18 2
            27   12  19 1
            28   16  20 1
            29   19  21 2
            30   19  22 1
            31   23  20 1 #Up
            32   20  24 2
            33   21  25 1
            34   22  26 2
            35   23  27 1
            36   23  28 1
            37   25  29 2
            38   27  30 2
            39   28  31 1
            40   30  32 1
            41   30  33 1
            42   31  34 1
            43   32  35 1
            44   32  36 2
            45   33  37 1
            46   35  38 1
            47   35  39 2
            48   36  40 1
            49   38  41 2
            50   39  42 1
            51   39  43 1
            52    7  10 1
            53    8  11 1
            54   14  15 1
            55   26  29 1
            56   31  33 1
            57   37  38 1
            58   40  43 2
            59   41  42 1
            60   54  55 1
            61   54  60 1
            62   54  74 1
            63   54  96 1 #Down
            64   55  56 1
            65   55  71 1
            66   60  59 1
            67   60  61 1
            68   74  73 1
            69   56  57 1
            70   56  64 1 #Down
            71   71  72 2
            72   59  63 1
            73   61  62 1
            74   73  75 1 #Down
            75   73  95 1 #Up
            76   57  58 2
            77   64  65 1
            78   75  76 1
            79   65  66 2
            80   65  70 1
            81   77  76 1 #Up
            82   76  94 2
            83   66  67 1
            84   70  69 2
            85   77  78 1
            86   77  92 1
            87   67  68 2
            88   78  79 2
            89   92  91 1
            90   79  80 1
            91   79  90 1
            92   91  93 1
            93   80  81 1
            94   80  88 2
            95   90  89 1
            96   81  82 1
            97   81  85 2
            98   88  87 1
            99   82  83 2
            100  85  84 1
            101  85  86 1
            102  71  73 1
            103  59  57 1
            104  63  62 1
            105  69  68 1
            106  91  90 1
            107  89  82 1
            108  87  86 2
            109  83  84 1
BRACKET     1     9.9400  -22.4700    9.9400  -11.4800
            1    26.0400  -11.4800   26.0400  -22.4700
            1  2
 ORIGINAL  1    1   2   6  11  18   8   3   9  15  14  12  19  21  25  29  26
            1   22   7  13  10   4  16  20  23  27  30  32  35  38  41  42  39
            1   43  40  36  37  33  31  28  34  24  17   5
 REPEAT    1   54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69
            1   70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85
            1   86  87  88  89  90  91  92  93  94  95  96

» Japanese version   » Back

KEGG   DRUG: Bromocriptine mesylate
Entry
D00780                      Drug                                   
Name
Bromocriptine mesylate (USP);
Bromocriptine mesilate (JP18);
Parlodel (TN)
Product
CYCLOSET (Santarus), PARLODEL (Validus Pharmaceuticals LLC)
  Generic
BROMOCRIPTINE MESYLATE (American Health Packaging), BROMOCRIPTINE MESYLATE (Mylan Pharmaceuticals), BROMOCRIPTINE MESYLATE (Padagis US LLC), BROMOCRIPTINE MESYLATE (Sandoz), BROMOCRIPTINE MESYLATE (Zydus Lifesciences Limited), BROMOCRIPTINE MESYLATE (Zydus Pharmaceuticals USA)
Formula
C32H40BrN5O5. CH4SO3
Exact mass
749.2094
Mol weight
750.7002
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Therapeutic category: 1169
ATC code: G02CB01 N04BC01
Chemical structure group: DG00452
Product (DG00452): D00780<JP/US>
Efficacy
Antiparkinsonian, Dopamine D2 receptor agonist, Prolactin inhibitor
  Disease
Hyperprolactinemia [DS:H01388]
Acromegaly [DS:H01483]
Parkinson disease [DS:H00057]
Comment
Ergot alkaloid derivative
Target
DRD2 [HSA:1813] [KO:K04145]
PRL [HSA:5617] [KO:K05439]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa04917  Prolactin signaling pathway
hsa05012  Parkinson disease
  Network
nt06325  Hormone/cytokine signaling
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB01 Bromocriptine
      D00780  Bromocriptine mesylate (USP) <JP/US>
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC01 Bromocriptine
      D00780  Bromocriptine mesylate (USP) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Agonists
   Bromocriptine
    D00780  Bromocriptine mesylate (USP)
 Blood Glucose Regulators
  Antidiabetic Agents
   Glucose Control Agents, Other
    Bromocriptine
     D00780  Bromocriptine mesylate (USP)
 Hormonal Agents, Suppressant (Pituitary)
  Bromocriptine
   D00780  Bromocriptine mesylate (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00780  Bromocriptine mesylate (USP); Bromocriptine mesilate (JP18)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00452  Bromocriptine
     D00780  Bromocriptine mesylate
  DG01964  Ergot alkaloid
   DG00452  Bromocriptine
    D00780  Bromocriptine mesylate
  DG01967  Antiparkinson agent
   DG00452  Bromocriptine
    D00780  Bromocriptine mesylate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00452  Bromocriptine
     D00780  Bromocriptine mesylate
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00452  Bromocriptine
     D00780  Bromocriptine mesylate
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00780  Bromocriptine mesylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D00780  Bromocriptine mesylate (USP) <JP/US>
 Cytokines and receptors
  Cytokines
   CSF and other factors
    PRL
     D00780  Bromocriptine mesylate (USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00780  Bromocriptine mesilate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00780
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00452  Bromocriptine
  DG01964  Ergot alkaloid
   DG00452  Bromocriptine
  DG01967  Antiparkinson agent
   DG00452  Bromocriptine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00452  Bromocriptine
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00452  Bromocriptine
Other DBs
CAS: 22260-51-1
PubChem: 7847845
ChEBI: 3182
LigandBox: D00780
NIKKAJI: J289.977I
LinkDB
KCF data

ATOM        48
            1   N1y N    24.4872  -13.9365
            2   C1z C    24.5044  -12.6229
            3   C5x C    22.2157  -13.9306
            4   C1y C    25.6229  -14.6074
            5   C1y C    25.6516  -11.9690
            6   O2x O    23.3630  -11.9575
            7   O1a O    24.4872  -10.9506
            8   C1z C    22.2216  -12.6057
            9   O5x O    21.8660  -15.1983
            10  C5x C    26.8341  -13.9649
            11  C1b C    25.6056  -16.1956
            12  N1y N    26.7986  -12.6287
            13  C1x C    25.6401  -10.6556
            14  N1b N    21.0803  -11.9518
            15  C1c C    22.2157  -10.8767
            16  O5x O    27.9057  -14.6188
            17  C1x C    27.9229  -11.9518
            18  C1x C    27.9114  -10.6382
            19  C5a C    19.9444  -12.6172
            20  C1a C    23.1451   -9.7359
            21  C1a C    21.5504   -9.7298
            22  C1y C    19.9329  -13.9306
            23  O5a O    18.7975  -11.9403
            24  C2x C    18.7916  -14.5787
            25  C1x C    21.0687  -14.5959
            26  C2y C    18.7800  -15.8922
            27  N1y N    21.0572  -15.9095
            28  C8y C    17.6331  -16.5518
            29  C1y C    19.9100  -16.5576
            30  C8y C    17.6331  -17.8540
            31  C8x C    16.4972  -15.8865
            32  C1x C    19.9100  -17.8769
            33  C8y C    18.7800  -18.5135
            34  C8y C    16.4917  -18.5135
            35  C8x C    15.3558  -16.5518
            36  C8y C    18.7745  -19.8269
            37  N4x N    16.4917  -19.8269
            38  C8x C    15.3558  -17.8710
            39  X   Br   19.9043  -20.4865
            40  C1c C    26.8144  -16.9003
            41  C1a C    28.0393  -16.2001
            42  C1a C    26.8085  -18.2700
            43  C1a C    22.2640  -16.6209
            44  S4a S    30.0087  -19.4145
            45  C1a C    28.6380  -19.4088
            46  O1d O    31.3853  -19.4145
            47  O1d O    30.0031  -18.0438
            48  O1d O    30.0031  -20.7911
BOND        53
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1
            50   44  45 1
            51   44  46 1
            52   44  47 2
            53   44  48 2

» Japanese version   » Back

KEGG   DRUG: Ropinirole hydrochloride
Entry
D00784                      Drug                                   
Name
Ropinirole hydrochloride (JAN/USP);
Requip (TN)
Product
  Generic
ROPINIROLE (A-S Medication Solutions), ROPINIROLE (A-S Medication Solutions), ROPINIROLE (A-S Medication Solutions), ROPINIROLE (Accord Healthcare), ROPINIROLE (Actavis Pharma), ROPINIROLE (Alembic Pharmaceuticals Limited), ROPINIROLE (Alembic Pharmaceuticals), ROPINIROLE (Bionpharma), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (Bryant Ranch Prepack), ROPINIROLE (DIRECT RX), ROPINIROLE (Direct_Rx), ROPINIROLE (Direct_Rx), ROPINIROLE (Direct_Rx), ROPINIROLE (Dr. Reddys Laboratories Limited), ROPINIROLE (Glenmark Pharmaceuticals), ROPINIROLE (Marlex Pharmaceuticals), ROPINIROLE (REMEDYREPACK), ROPINIROLE (REMEDYREPACK), ROPINIROLE (REMEDYREPACK), ROPINIROLE (REMEDYREPACK), ROPINIROLE (REMEDYREPACK), ROPINIROLE (Sandoz), ROPINIROLE (Solco Healthcare US), ROPINIROLE HYDROCHLORIDE (A-S Medication Solutions), ROPINIROLE HYDROCHLORIDE (A-S Medication Solutions), ROPINIROLE HYDROCHLORIDE (Alembic Pharmaceuticals Limited), ROPINIROLE HYDROCHLORIDE (Alembic Pharmaceuticals), ROPINIROLE HYDROCHLORIDE (American Health Packaging), ROPINIROLE HYDROCHLORIDE (Aphena Pharma Solutions - Tennessee), ROPINIROLE HYDROCHLORIDE (AvKARE), ROPINIROLE HYDROCHLORIDE (AvPAK), ROPINIROLE HYDROCHLORIDE (Bryant Ranch Prepack), ROPINIROLE HYDROCHLORIDE (Cardinal Health 107), ROPINIROLE HYDROCHLORIDE (Major Pharmaceuticals), ROPINIROLE HYDROCHLORIDE (NCS HealthCare of KY), ROPINIROLE HYDROCHLORIDE (Northwind Pharmaceuticals), ROPINIROLE HYDROCHLORIDE (Proficient Rx LP), ROPINIROLE HYDROCHLORIDE (REMEDYREPACK), ROPINIROLE HYDROCHLORIDE (SOLCO HEALTHCARE US), ROPINIROLE HYDROCHLORIDE (SOLCO HEALTHCARE US), ROPINIROLE HYDROCHLORIDE (Zydus Lifesciences Limited)
Formula
C16H24N2O. HCl
Exact mass
296.1655
Mol weight
296.8355
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01892  CYP1A2 substrate
Remark
Therapeutic category: 1169
ATC code: N04BC04
Chemical structure group: DG00862
Product (DG00862): D00784<JP/US>
Efficacy
Antiparkinsonian, Dopamine receptor agonist
  Disease
Parkinson disease [DS:H00057]
Restless legs syndrome [DS:H01597]
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
DRD4 [HSA:1815] [KO:K04147]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Metabolism
Enzyme: CYP1A2 [HSA:1544]
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC04 Ropinirole
      D00784  Ropinirole hydrochloride (JAN/USP) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Agonists
   Ropinirole
    D00784  Ropinirole hydrochloride (JAN/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00784  Ropinirole hydrochloride (JAN/USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00862  Ropinirole
     D00784  Ropinirole hydrochloride
  DG01967  Antiparkinson agent
   DG00862  Ropinirole
    D00784  Ropinirole hydrochloride
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG00862  Ropinirole
    D00784  Ropinirole hydrochloride
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00784  Ropinirole hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D00784  Ropinirole hydrochloride (JAN/USP) <JP/US>
    DRD3
     D00784  Ropinirole hydrochloride (JAN/USP) <JP/US>
    DRD4
     D00784  Ropinirole hydrochloride (JAN/USP) <JP/US>
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00784
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00784
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00862  Ropinirole
  DG01967  Antiparkinson agent
   DG00862  Ropinirole
 Metabolizing enzyme substrate
  DG01892  CYP1A2 substrate
   DG00862  Ropinirole
Other DBs
CAS: 91374-20-8
PubChem: 7847849
ChEBI: 8889
LigandBox: D00784
LinkDB
KCF data

ATOM        20
            1   C8y C    26.1291  -19.3087
            2   C8y C    24.9204  -18.6139
            3   C8y C    26.1291  -20.7101
            4   C1x C    27.4604  -18.8825
            5   C1b C    24.9204  -17.2007
            6   C8x C    23.6999  -19.3087
            7   N1x N    27.4604  -21.1423
            8   C8x C    24.9204  -21.4225
            9   C5x C    28.2721  -20.0152
            10  C1b C    23.7059  -16.5058
            11  C8x C    23.6999  -20.7159
            12  O5x O    29.6735  -20.0152
            13  N1c N    22.4912  -17.2007
            14  C1b C    21.2767  -16.5058
            15  C1b C    22.4912  -18.5963
            16  C1b C    20.0620  -17.2007
            17  C1b C    21.2767  -19.2970
            18  C1a C    18.8533  -16.5058
            19  C1a C    21.2767  -20.6925
            20  X   Cl   32.6749  -19.9798
BOND        20
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    9  12 2
            12   10  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19    7   9 1
            20    8  11 2

» Japanese version   » Back

KEGG   DRUG: Cabergoline
Entry
D00987                      Drug                                   
Name
Cabergoline (JP18/USP/INN);
Cabaser (TN);
Dostinex (TN)
Product
  Generic
CABERGOLINE (A-S Medication Solutions), CABERGOLINE (A-S Medication Solutions), CABERGOLINE (Greenstone LLC), CABERGOLINE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), CABERGOLINE (Ingenus Pharmaceuticals), CABERGOLINE (SOLA Pharmaceuticals), CABERGOLINE (Teva Pharmaceuticals USA)
Formula
C26H37N5O2
Exact mass
451.2947
Mol weight
451.6043
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C08187
Therapeutic category: 1169
ATC code: G02CB03 N04BC06
Product: D00987<JP/US>
Efficacy
Antiparkinsonian, Antidyskinetic, Dopamine D2 receptor agonist, Prolactin inhibitor
  Disease
Hyperprolactinemic [DS:H01388]
Comment
Ergot alkaloid derivative
Target
DRD2 [HSA:1813] [KO:K04145]
PRL [HSA:5617] [KO:K05439]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa04917  Prolactin signaling pathway
hsa05012  Parkinson disease
  Network
nt06325  Hormone/cytokine signaling
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB03 Cabergoline
      D00987  Cabergoline (JP18/USP/INN) <JP/US>
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC06 Cabergoline
      D00987  Cabergoline (JP18/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Cabergoline
   D00987  Cabergoline (JP18/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D00987  Cabergoline (JP18/USP/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D00987  Cabergoline
  DG01964  Ergot alkaloid
   D00987  Cabergoline
  DG01967  Antiparkinson agent
   D00987  Cabergoline
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D00987  Cabergoline
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D00987  Cabergoline
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D00987  Cabergoline (JP18/USP/INN) <JP/US>
 Cytokines and receptors
  Cytokines
   CSF and other factors
    PRL
     D00987  Cabergoline (JP18/USP/INN) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00987  Cabergoline
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00987
Other DBs
CAS: 81409-90-7
PubChem: 7848050
ChEBI: 3286
LigandBox: D00987
NIKKAJI: J134.029H
LinkDB
KCF data

ATOM        33
            1   C1y C    16.1698  -12.6119
            2   C8y C    14.9855  -13.3060
            3   C1y C    17.3599  -13.3003
            4   C1x C    16.1698  -11.2350
            5   C8y C    14.9855  -14.6829
            6   C8x C    13.7895  -12.6176
            7   N1y N    18.5501  -12.6119
            8   C1x C    17.3658  -14.6771
            9   C1y C    17.3599  -10.5524
            10  C8y C    16.1698  -15.3656
            11  C8y C    13.7895  -15.3656
            12  C8x C    12.6052  -13.3060
            13  C1x C    18.5501  -11.2350
            14  C1b C    19.7344  -13.2944
            15  C5a C    17.3482   -9.1755
            16  C8x C    16.1698  -16.7424
            17  N4x N    13.7895  -16.7424
            18  C8x C    12.5993  -14.6829
            19  C2b C    20.9245  -12.6059
            20  N1c N    18.5384   -8.4871
            21  O5a O    16.1581   -8.4871
            22  C2a C    22.1088  -13.2886
            23  C5a C    18.5325   -7.1104
            24  C1b C    19.7227   -9.1698
            25  N1b N    19.7168   -6.4277
            26  O5a O    17.3365   -6.4277
            27  C1b C    20.9187   -8.4813
            28  C1b C    20.9070   -7.1045
            29  C1b C    22.1030   -9.1640
            30  C1a C    22.0913   -6.4220
            31  N1c N    23.2931   -8.4756
            32  C1a C    24.4774   -9.1581
            33  C1a C    23.9698   -7.2796
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1
            14    9  15 1 #Up
            15   10  16 2
            16   11  17 1
            17   11  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 2
            21   19  22 2
            22   20  23 1
            23   20  24 1
            24   23  25 1
            25   23  26 2
            26   24  27 1
            27   25  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   31  32 1
            32   31  33 1
            33    8  10 1
            34    9  13 1
            35   12  18 1
            36   16  17 1

» Japanese version   » Back

KEGG   DRUG: Terguride
Entry
D01348                      Drug                                   
Name
Terguride (JAN/INN);
Teluron (TN)
Formula
C20H28N4O
Exact mass
340.2263
Mol weight
340.4625
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
Remark
ATC code: G02CB06
Efficacy
Antihyperprolactinemia, Dopamine D2 receptor agonist, Prolactin inhibitor
Target
DRD2 [HSA:1813] [KO:K04145]
PRL [HSA:5617] [KO:K05439]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa04917  Prolactin signaling pathway
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB06 Terguride
      D01348  Terguride (JAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D01348  Terguride
  DG01964  Ergot alkaloid
   D01348  Terguride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D01348  Terguride (JAN/INN)
 Cytokines and receptors
  Cytokines
   CSF and other factors
    PRL
     D01348  Terguride (JAN/INN)
Other DBs
CAS: 37686-84-3
PubChem: 7848411
ChEBI: 32193
LigandBox: D01348
NIKKAJI: J32.502C
LinkDB
KCF data

ATOM        25
            1   C8x C    21.4545  -21.8126
            2   C8x C    22.5843  -19.7253
            3   C8x C    21.4181  -20.4396
            4   C8y C    23.7901  -20.3779
            5   C1x C    26.1908  -21.6881
            6   C1y C    24.9576  -19.6660
            7   C1y C    26.1496  -20.3233
            8   N1y N    27.3149  -19.6195
            9   C1x C    27.2881  -18.2586
            10  C1y C    26.0959  -17.6012
            11  C1x C    25.0006  -18.3049
            12  C1a C    28.5156  -20.2816
            13  N1b N    26.0690  -16.2305
            14  C5a C    27.2426  -15.5217
            15  N1c N    27.2155  -14.1510
            16  O5a O    28.4431  -16.1836
            17  C1b C    28.3891  -13.4422
            18  C1b C    26.0150  -13.4889
            19  C1a C    26.0579  -12.1182
            20  C1a C    28.4322  -12.0713
            21  C8y C    23.8207  -21.7430
            22  C8y C    22.6625  -22.4578
            23  C8y C    25.0189  -22.3886
            24  N4x N    22.6554  -23.8240
            25  C8x C    25.0097  -23.8248
BOND        28
            1     8  12 1
            2     5   7 1
            3    10  13 1 #Down
            4     6   4 1
            5    13  14 1
            6     4   2 1
            7    14  15 1
            8     2   3 2
            9    14  16 2
            10    3   1 1
            11   15  17 1
            12   15  18 1
            13    1  22 2
            14   18  19 1
            15    4  21 2
            16   17  20 1
            17    6   7 1
            18    7   8 1
            19    8   9 1
            20    9  10 1
            21   10  11 1
            22   21  22 1
            23   23  21 1
            24   11   6 1
            25   22  24 1
            26   23   5 1
            27   23  25 2
            28   24  25 1

» Japanese version   » Back

KEGG   DRUG: Lisuride maleate
Entry
D01462                      Drug                                   
Name
Lisuride maleate (JAN)
Formula
C20H26N4O. C4H4O4
Exact mass
454.2216
Mol weight
454.5188
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Remark
ATC code: G02CB02 N02CA07
Chemical structure group: DG00453
Efficacy
Antimigraine, Dopamine receptor agonist
Comment
Ergot alkaloid
Prolactin inhibitor
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
DRD4 [HSA:1815] [KO:K04147]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Structure map
map07048  Antimigraines
map07211  Serotonin receptor agonists/antagonists
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB02 Lisuride
      D01462  Lisuride maleate (JAN)
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA07 Lisuride
      D01462  Lisuride maleate (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00453  Lisuride
    D01462  Lisuride maleate
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00453  Lisuride
     D01462  Lisuride maleate
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00453  Lisuride
     D01462  Lisuride maleate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D01462  Lisuride maleate (JAN)
    DRD3
     D01462  Lisuride maleate (JAN)
    DRD4
     D01462  Lisuride maleate (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00453  Lisuride
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00453  Lisuride
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00453  Lisuride
Other DBs
CAS: 19875-60-6
PubChem: 7848525
ChEBI: 31776
LigandBox: D01462
NIKKAJI: J240.215G
LinkDB
KCF data

ATOM        33
            1   C8x C    23.3538  -18.5435
            2   C8x C    23.3538  -19.9101
            3   C8x C    24.5401  -17.8602
            4   C8y C    25.7194  -18.5435
            5   C1x C    28.0806  -19.9202
            6   C2y C    26.9060  -17.8653
            7   C1y C    28.0807  -18.5564
            8   N1y N    29.2665  -17.8845
            9   C1y C    28.1031  -15.8306
            10  C2x C    26.8470  -16.5022
            11  C8y C    25.7136  -19.9101
            12  C8y C    24.5368  -20.5875
            13  N4x N    24.5351  -21.9921
            14  C8x C    26.8873  -21.9484
            15  C8y C    26.8889  -20.5905
            16  N1b N    28.1142  -14.4640
            17  C5a C    29.3033  -13.7905
            18  N1c N    30.4810  -14.4833
            19  C1b C    31.6703  -13.8098
            20  C1a C    30.4445  -18.5776
            21  C1b C    30.4699  -15.8500
            22  C1x C    29.2808  -16.5235
            23  C1a C    31.6477  -16.5428
            24  C1a C    32.8481  -14.5029
            25  O5a O    29.2995  -12.4100
            26  C6a C    39.4265  -20.0084
            27  C2b C    38.7455  -18.8337
            28  O6a O    38.7517  -21.1893
            29  O6a O    40.7887  -20.0020
            30  C2b C    37.1147  -18.8398
            31  C6a C    36.4399  -20.0207
            32  O6a O    35.0776  -20.0207
            33  O6a O    37.1272  -21.1955
BOND        35
            1    10   6 2
            2     4  11 1
            3    15   5 1
            4     5   7 1
            5     6   4 1
            6    11  12 2
            7    12  13 1
            8    14  15 2
            9    15  11 1
            10   13  14 1
            11    1   2 2
            12    9  16 1 #Down
            13    2  12 1
            14   19  24 1
            15   16  17 1
            16    4   3 2
            17    3   1 1
            18   17  18 1
            19   18  19 1
            20    6   7 1
            21    8  20 1
            22    7   8 1
            23   18  21 1
            24    8  22 1
            25   22   9 1
            26   21  23 1
            27    9  10 1
            28   17  25 2
            29   26  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 2
            33   30  31 1
            34   31  32 1
            35   31  33 2

» Japanese version   » Back

KEGG   DRUG: Talipexole hydrochloride
Entry
D01505                      Drug                                   
Name
Talipexole hydrochloride (JAN);
Domin (TN)
Formula
C10H15N3S. 2HCl
Exact mass
281.052
Mol weight
282.2331
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
Remark
Chemical structure group: DG01326
Efficacy
Antiparkinsonian, Dopamine D2 receptor agonist
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG01326  Talipexole
     D01505  Talipexole hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D01505  Talipexole hydrochloride (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG01326  Talipexole
Other DBs
CAS: 36085-73-1
PubChem: 7848568
ChEBI: 32179
LigandBox: D01505
NIKKAJI: J246.945F
LinkDB
KCF data

ATOM        16
            1   X   Cl   21.5600  -24.8500
            2   C8y C    13.5800  -24.0800
            3   C8y C    13.5800  -25.4800
            4   N5x N    14.9100  -25.9000
            5   C8y C    15.7500  -24.7800
            6   S2x S    14.9100  -23.6600
            7   C1x C    12.4600  -23.1700
            8   C1x C    11.1300  -23.5200
            9   N1y N    10.5000  -24.7800
            10  C1x C    11.1300  -26.0400
            11  C1x C    12.4600  -26.3200
            12  C1b C     9.1000  -24.7800
            13  N1a N    17.1500  -24.7800
            14  C2b C     8.4000  -23.5676
            15  C2a C     7.0002  -23.5676
            16  X   Cl   21.5600  -24.8500
BOND        15
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     2   6 1
            6     8   9 1
            7     9  10 1
            8     7   8 1
            9     3  11 1
            10    2   7 1
            11   10  11 1
            12    9  12 1
            13    5  13 1
            14   12  14 1
            15   14  15 2
BRACKET     1    19.8100  -25.7600   19.8100  -23.8700
            1    22.4000  -23.8700   22.4000  -25.7600
            1  2
 ORIGINAL  1    1
 REPEAT    1   16

» Japanese version   » Back

KEGG   DRUG: Apomorphine hydrochloride
Entry
D02004                      Drug                                   
Name
Apomorphine hydrochloride (USP);
Apomorphine hydrochloride hydrate (JAN);
Apokyn (TN);
Ixense (TN);
Uprima (TN)
Product
APOKYN (MDD US Operations)
  Generic
APOMORPHINE HYDROCLORIDE (TruPharma)
Formula
(C17H17NO2)2. 2HCl. H2O
Exact mass
624.2158
Mol weight
625.5819
Structure
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01967  Antiparkinson agent
Remark
Therapeutic category: 1169
ATC code: G04BE07 N04BC07
Chemical structure group: DG00486
Product (DG00486): D02004<JP/US>
Efficacy
Antiparkinsonian, Emetic, Dopamine receptor agonist
  Disease
Parkinson disease [DS:H00057]
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G04 UROLOGICALS
   G04B UROLOGICALS
    G04BE Drugs used in erectile dysfunction
     G04BE07 Apomorphine
      D02004  Apomorphine hydrochloride (USP) <JP/US>
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC07 Apomorphine
      D02004  Apomorphine hydrochloride (USP) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Agonists
   Apomorphine
    D02004  Apomorphine hydrochloride (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D02004  Apomorphine hydrochloride (USP); Apomorphine hydrochloride hydrate (JAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00486  Apomorphine
    D02004  Apomorphine hydrochloride
  DG01967  Antiparkinson agent
   DG00486  Apomorphine
    D02004  Apomorphine hydrochloride
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D02004  Apomorphine hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D02004  Apomorphine hydrochloride (USP) <JP/US>
    DRD2
     D02004  Apomorphine hydrochloride (USP) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02004
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D02004
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02004
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00486  Apomorphine
  DG01967  Antiparkinson agent
   DG00486  Apomorphine
Other DBs
CAS: 41372-20-7
PubChem: 7849066
ChEBI: 31228
LigandBox: D02004
LinkDB
KCF data

ATOM        43
            1   X   Cl   33.3062  -14.8324
            2   O0  O    33.6561  -17.2812
            3   C8x C    19.8800  -17.2200
            4   C8x C    19.8800  -18.6200
            5   C8x C    21.0700  -19.3200
            6   C8y C    22.3300  -18.6200
            7   C8y C    22.3300  -17.2200
            8   C8y C    21.0700  -16.5200
            9   C1x C    23.5200  -19.3200
            10  C1x C    24.7100  -18.6200
            11  N1y N    24.7100  -17.2200
            12  C1y C    23.5200  -16.5200
            13  C1x C    23.5200  -15.1200
            14  C8y C    22.3300  -14.4200
            15  C8y C    21.0700  -15.1200
            16  C8x C    22.3300  -13.0200
            17  C8x C    21.0700  -12.3200
            18  C8y C    19.8800  -13.0200
            19  C8y C    19.8800  -14.4200
            20  C1a C    25.9700  -16.5200
            21  O1a O    18.6900  -12.3200
            22  O1a O    18.6900  -15.1200
            23  X   Cl   33.3062  -14.8324
            24  C8x C    19.8800  -17.2200
            25  C8x C    19.8800  -18.6200
            26  C8x C    21.0700  -19.3200
            27  C8y C    22.3300  -18.6200
            28  C8y C    22.3300  -17.2200
            29  C8y C    21.0700  -16.5200
            30  C8y C    21.0700  -15.1200
            31  C8y C    22.3300  -14.4200
            32  C1x C    23.5200  -15.1200
            33  C1y C    23.5200  -16.5200
            34  N1y N    24.7100  -17.2200
            35  C1x C    24.7100  -18.6200
            36  C1x C    23.5200  -19.3200
            37  C1a C    25.9700  -16.5200
            38  C8x C    22.3300  -13.0200
            39  C8x C    21.0700  -12.3200
            40  C8y C    19.8800  -13.0200
            41  C8y C    19.8800  -14.4200
            42  O1a O    18.6900  -15.1200
            43  O1a O    18.6900  -12.3200
BOND        46
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     3   8 1
            7     6   9 1
            8     9  10 1
            9    10  11 1
            10   11  12 1
            11    7  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15    8  15 1
            16   14  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   15  19 1
            21   11  20 1
            22   18  21 1
            23   19  22 1
            24   24  25 2
            25   25  26 1
            26   26  27 2
            27   27  28 1
            28   28  29 2
            29   24  29 1
            30   27  36 1
            31   36  35 1
            32   35  34 1
            33   34  33 1
            34   28  33 1
            35   33  32 1
            36   32  31 1
            37   31  30 2
            38   29  30 1
            39   31  38 1
            40   38  39 2
            41   39  40 1
            42   40  41 2
            43   30  41 1
            44   34  37 1
            45   40  43 1
            46   41  42 1
BRACKET     1    31.5700  -15.6100   31.5700  -14.0700
            1    34.1600  -14.0700   34.1600  -15.6100
            1  2
 ORIGINAL  1    1
 REPEAT    1   24
            2    16.7300  -20.2300   16.7300  -11.4800
            2    28.2100  -11.4800   28.2100  -20.2300
            2  2
 ORIGINAL  2    3   4   5   6   7   8  15  14  13  12  11  10   9  21  20  16
            2   17  18  19  23  22
 REPEAT    2   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            2   41  42  43  44  45

» Japanese version   » Back

KEGG   DRUG: Dihydroergotamine mesylate
Entry
D02211                      Drug                                   
Name
Dihydroergotamine mesylate (USP);
Dihydroergotamine mesilate (JP18);
Migranal (TN);
Trudhesa (TN)
Product
MIGRANAL (Bausch Health US), TRUDHESA (Impel Pharmaceuticals)
  Generic
DIHYDROERGOTAMINE MESYLATE (Advagen Pharma), DIHYDROERGOTAMINE MESYLATE (Gland Pharma Limited), DIHYDROERGOTAMINE MESYLATE (Hikma Pharmaceuticals USA), DIHYDROERGOTAMINE MESYLATE (Hikma Pharmaceuticals USA), DIHYDROERGOTAMINE MESYLATE (Hikma Pharmaceuticals USA), DIHYDROERGOTAMINE MESYLATE (Oceanside Pharmaceuticals), DIHYDROERGOTAMINE MESYLATE (Padagis US LLC), DIHYDROERGOTAMINE MESYLATE (Provepharm), DIHYDROERGOTAMINE MESYLATE (Sagent Pharmaceuticals), DIHYDROERGOTAMINE MESYLATE NASAL (Cipla USA)
Formula
C33H37N5O5. CH4SO3
Exact mass
679.2676
Mol weight
679.783
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01518  5-HT1B/1D-receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: N02CA01
Chemical structure group: DG00833
Product (DG00833): D02211<US>
Efficacy
Antimigraine, Vasoconstrictor, Serotonin receptor agonist
Comment
Ergot alkaloid
Acute treatment of migraine headaches with or without aura
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA01 Dihydroergotamine
      D02211  Dihydroergotamine mesylate (USP) <US>
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Dihydroergotamine
    D02211  Dihydroergotamine mesylate (USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
     D02211  Dihydroergotamine mesylate
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
     D02211  Dihydroergotamine mesylate
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
    D02211  Dihydroergotamine mesylate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
     D02211  Dihydroergotamine mesylate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D02211  Dihydroergotamine mesylate (USP) <US>
    HTR1D
     D02211  Dihydroergotamine mesylate (USP) <US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02211  Dihydroergotamine mesilate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02211
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
Other DBs
CAS: 6190-39-2
PubChem: 7849271
ChEBI: 59756
LigandBox: D02211
NIKKAJI: J220.302B
LinkDB
KCF data

ATOM        48
            1   C1z C    21.8848  -14.3760
            2   N1y N    21.8849  -15.6808
            3   C1y C    23.0033  -13.6769
            4   O2x O    20.7198  -13.6769
            5   O1a O    21.8382  -13.0246
            6   C1y C    23.0033  -16.3333
            7   C5x C    19.5548  -15.6808
            8   N1y N    24.1684  -14.3760
            9   C1x C    23.0033  -12.3721
            10  C1z C    19.5548  -14.3760
            11  C5x C    24.1684  -15.6808
            12  C1b C    23.0033  -17.6847
            13  O5x O    18.6227  -16.6129
            14  C1x C    25.2868  -13.7235
            15  C1x C    25.2868  -12.3721
            16  N1b N    17.8771  -13.6304
            17  C1a C    19.5548  -12.9313
            18  O5x O    25.2868  -16.3799
            19  C8y C    24.1218  -18.3372
            20  C5a C    16.3859  -14.3294
            21  C8x C    24.1218  -19.6420
            22  C8x C    25.2868  -17.6847
            23  C1y C    16.3859  -15.6808
            24  O5a O    15.2207  -13.6769
            25  C8x C    25.2402  -20.2944
            26  C8x C    26.4052  -18.3372
            27  C1x C    15.2207  -16.3333
            28  C1x C    17.5509  -16.3333
            29  C8x C    26.4052  -19.6420
            30  C1y C    15.2207  -17.6381
            31  N1y N    17.5509  -17.6381
            32  C8y C    14.1023  -18.2906
            33  C1y C    16.3859  -18.3372
            34  C1a C    18.6693  -18.3372
            35  C8y C    14.1023  -19.6420
            36  C8x C    12.9373  -17.6381
            37  C1x C    16.3859  -19.6420
            38  C8y C    15.2207  -20.2944
            39  C8y C    12.9373  -20.2944
            40  C8x C    11.8189  -18.2906
            41  C8x C    15.2207  -21.5993
            42  N4x N    12.9373  -21.5993
            43  C8x C    11.8189  -19.6420
            44  S4a S    30.3778  -16.8923
            45  C1a C    28.9779  -16.8923
            46  O1d O    31.7777  -16.8923
            47  O1d O    30.3778  -15.4924
            48  O1d O    30.3778  -18.2923
BOND        54
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1
            51   44  45 1
            52   44  46 1
            53   44  47 2
            54   44  48 2

» Japanese version   » Back

KEGG   DRUG: Adrogolide hydrochloride
Entry
D02775                      Drug                                   
Name
Adrogolide hydrochloride (USAN)
Formula
C22H25NO4S. HCl
Exact mass
435.1271
Mol weight
435.9641
Structure
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01467  Dopamine D1-receptor agonist
Efficacy
Antiparkinsonian, Dopamine D1 receptor agonist
Comment
Ergot alkaloid
Treatment of the symptoms of Parkinson's disease
Target
DRD1 [HSA:1812] [KO:K04144]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01467  Dopamine D1-receptor agonist
    D02775  Adrogolide hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D02775  Adrogolide hydrochloride (USAN)
Other DBs
CAS: 166591-11-3
PubChem: 17396933
LigandBox: D02775
NIKKAJI: J693.926K
LinkDB
KCF data

ATOM        29
            1   O7a O    14.8277  -19.2997
            2   C7a C    13.5696  -19.9986
            3   C1a C    13.5696  -21.3965
            4   C1x C    12.3814  -15.1061
            5   C1x C    12.3814  -13.7082
            6   C1y C    13.5696  -13.0093
            7   C1y C    14.8277  -13.7082
            8   C8y C    14.8277  -15.1061
            9   C8y C    13.5696  -15.8050
            10  N1x N    13.5696  -11.6114
            11  C1x C    14.8277  -10.9125
            12  C8y C    16.0159  -11.6114
            13  C8y C    16.0159  -13.0093
            14  C8x C    16.0159  -15.8050
            15  C8y C    16.0159  -17.2029
            16  C8y C    14.8277  -17.9018
            17  C8x C    13.5696  -17.2029
            18  O6a O    18.4622  -15.8050
            19  C7a C    18.4622  -17.2029
            20  O7a O    17.2041  -17.9018
            21  S2x S    17.3439  -11.1920
            22  C8y C    18.1826  -12.3103
            23  C8x C    17.3439  -13.4286
            24  C1a C    19.6503  -17.9018
            25  O6a O    12.3814  -19.2997
            26  C1b C    19.3708  -11.6114
            27  C1b C    20.6289  -12.3103
            28  C1a C    21.8171  -11.6114
            29  X   Cl   24.8225  -16.9932
BOND        31
            1     1   2 1
            2     2   3 1
            3     4   5 1
            4     5   6 1
            5     6   7 1
            6     7   8 1
            7     8   9 1
            8     4   9 1
            9     6  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 2
            13    7  13 1
            14    8  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17   9 2
            19   18  19 2
            20   19  20 1
            21   15  20 1
            22   12  21 1
            23   21  22 1
            24   22  23 2
            25   13  23 1
            26   19  24 1
            27    1  16 1
            28   25   2 2
            29   22  26 1
            30   26  27 1
            31   27  28 1

» Japanese version   » Back

KEGG   DRUG: Bromocriptine
Entry
D03165                      Drug                                   
Name
Bromocriptine (USAN/INN)
Formula
C32H40BrN5O5
Exact mass
653.2213
Mol weight
654.5945
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Same as: C06856
ATC code: G02CB01 N04BC01
Chemical structure group: DG00452
Product (DG00452): D00780<JP/US>
Efficacy
Antiparkinsonian, Dopamine D2 receptor agonist, Prolactin inhibitor
Comment
Ergot alkaloid derivative
Target
DRD2 [HSA:1813] [KO:K04145]
PRL [HSA:5617] [KO:K05439]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa04917  Prolactin signaling pathway
hsa05012  Parkinson disease
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB01 Bromocriptine
      D03165  Bromocriptine (USAN/INN)
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC01 Bromocriptine
      D03165  Bromocriptine (USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00452  Bromocriptine
     D03165  Bromocriptine
  DG01964  Ergot alkaloid
   DG00452  Bromocriptine
    D03165  Bromocriptine
  DG01967  Antiparkinson agent
   DG00452  Bromocriptine
    D03165  Bromocriptine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00452  Bromocriptine
     D03165  Bromocriptine
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00452  Bromocriptine
     D03165  Bromocriptine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D03165  Bromocriptine (USAN/INN)
 Cytokines and receptors
  Cytokines
   CSF and other factors
    PRL
     D03165  Bromocriptine (USAN/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03165
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00452  Bromocriptine
  DG01964  Ergot alkaloid
   DG00452  Bromocriptine
  DG01967  Antiparkinson agent
   DG00452  Bromocriptine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00452  Bromocriptine
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00452  Bromocriptine
Other DBs
CAS: 25614-03-3
PubChem: 17397319
ChEBI: 3181
PDB-CCD: 08Y[PDBj]
LigandBox: D03165
NIKKAJI: J16.988I
LinkDB
KCF data

ATOM        43
            1   N1y N    25.6009  -13.7929
            2   C1z C    25.6181  -12.4797
            3   C5x C    23.3300  -13.7870
            4   C1y C    26.7364  -14.4637
            5   C1y C    26.7650  -11.8259
            6   O2x O    24.4770  -11.8144
            7   O1a O    25.6009  -10.8078
            8   C1z C    23.3359  -12.4625
            9   O5x O    22.9804  -15.0544
            10  C5x C    27.9472  -13.8213
            11  C1b C    26.7191  -16.0515
            12  N1y N    27.9118  -12.4855
            13  C1x C    26.7535  -10.5129
            14  N1b N    22.1949  -11.8087
            15  C1c C    23.3300  -10.7339
            16  O5x O    29.0186  -14.4751
            17  C1x C    29.0358  -11.8087
            18  C1x C    29.0243  -10.4955
            19  C5a C    21.0593  -12.4740
            20  C1a C    24.2592   -9.5934
            21  C1a C    22.6649   -9.5873
            22  C1y C    21.0478  -13.7870
            23  O5a O    19.9127  -11.7972
            24  C2x C    19.9068  -14.4350
            25  C1x C    22.1833  -14.4522
            26  C2y C    19.8952  -15.7481
            27  N1y N    22.1718  -15.7654
            28  C8y C    18.7486  -16.4076
            29  C1y C    21.0249  -16.4134
            30  C8y C    18.7486  -17.7094
            31  C8x C    17.6130  -15.7424
            32  C1x C    21.0249  -17.7323
            33  C8y C    19.8952  -18.3688
            34  C8y C    17.6075  -18.3688
            35  C8x C    16.4719  -16.4076
            36  C8y C    19.8897  -19.6818
            37  N4x N    17.6075  -19.6818
            38  C8x C    16.4719  -17.7264
            39  X   Br   21.0192  -20.3413
            40  C1c C    27.9275  -16.7560
            41  C1a C    29.1521  -16.0560
            42  C1a C    27.9216  -18.1253
            43  C1a C    23.3783  -16.4767
BOND        49
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1 #Down
            11    5  12 1
            12    5  13 1
            13    8  14 1
            14    8  15 1 #Up
            15   10  16 2
            16   12  17 1
            17   13  18 1
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   22  19 1 #Up
            22   19  23 2
            23   22  24 1
            24   22  25 1
            25   24  26 2
            26   25  27 1
            27   26  28 1
            28   26  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   30  33 1
            33   30  34 2
            34   31  35 1
            35   33  36 2
            36   34  37 1
            37   34  38 1
            38   36  39 1
            39    6   8 1
            40   10  12 1
            41   17  18 1
            42   27  29 1
            43   32  33 1
            44   35  38 2
            45   36  37 1
            46   11  40 1
            47   40  41 1
            48   40  42 1
            49   27  43 1

» Japanese version   » Back

KEGG   DRUG: Aplindore fumarate
Entry
D03214                      Drug                                   
Name
Aplindore fumarate (USAN)
Formula
C18H18N2O3. C4H4O4
Exact mass
426.1427
Mol weight
426.4193
Structure
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
Efficacy
Antipsychotic
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   D03214  Aplindore fumarate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D03214  Aplindore fumarate (USAN)
    DRD3
     D03214  Aplindore fumarate (USAN)
Other DBs
CAS: 189681-71-8
PubChem: 17397367
LigandBox: D03214
LinkDB
KCF data

ATOM        31
            1   C1y C    19.4433  -18.8491
            2   O2x O    18.2348  -18.1403
            3   C1x C    19.4376  -20.2436
            4   C8y C    17.0204  -18.8375
            5   O2x O    18.2232  -20.9352
            6   C8y C    17.0148  -20.2378
            7   C8y C    15.8178  -18.1346
            8   C8x C    15.8178  -20.9293
            9   C8y C    14.6034  -18.8375
            10  C8x C    14.6034  -20.2378
            11  C1b C    23.0748  -18.1577
            12  N1b N    21.8663  -18.8608
            13  C1b C    20.6577  -18.1518
            14  C8y C    24.2805  -18.8487
            15  C8x C    24.2853  -20.2747
            16  C8x C    25.4987  -20.9696
            17  C8x C    26.7072  -20.2663
            18  C8x C    26.7723  -18.8404
            19  C8x C    25.4889  -18.1453
            20  C1x C    15.5244  -16.7624
            21  C5x C    14.1288  -16.6173
            22  N1x N    13.5596  -17.8998
            23  O5x O    13.4375  -15.4236
            24  C2b C    31.7712  -19.8671
            25  C2b C    32.9549  -19.1708
            26  C6a C    30.5874  -19.2404
            27  C6a C    34.2081  -19.8671
            28  O6a O    29.3342  -19.9367
            29  O6a O    30.5874  -17.7781
            30  O6a O    35.3920  -19.1708
            31  O6a O    34.2081  -21.2596
BOND        33
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    5   6 1
            11    9  10 2
            12   12  13 1
            13   11  12 1
            14    1  13 1 #Up
            15   11  14 1
            16   14  15 2
            17   15  16 1
            18   16  17 2
            19   17  18 1
            20   18  19 2
            21   14  19 1
            22    7  20 1
            23   20  21 1
            24   21  22 1
            25    9  22 1
            26   21  23 2
            27   24  25 2
            28   24  26 1
            29   25  27 1
            30   26  28 1
            31   26  29 2
            32   27  30 1
            33   27  31 2

» Japanese version   » Back

KEGG   DRUG: Ciladopa hydrochloride
Entry
D03494                      Drug                                   
Name
Ciladopa hydrochloride (USAN);
Tremerase (TN)
Formula
C21H26N2O4. HCl
Exact mass
406.1659
Mol weight
406.9031
Structure
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
Efficacy
Antiparkinsonian, Dopamine receptor agonist
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   D03494  Ciladopa hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D03494  Ciladopa hydrochloride (USAN)
    DRD2
     D03494  Ciladopa hydrochloride (USAN)
Other DBs
CAS: 83529-09-3
PubChem: 17397630
LigandBox: D03494
LinkDB
KCF data

ATOM        28
            1   C8y C    13.4400  -17.6400
            2   C8y C    13.4400  -19.0400
            3   C8x C    14.6300  -19.7400
            4   C8x C    15.8900  -19.0400
            5   C8y C    15.8900  -17.6400
            6   C8x C    14.6300  -16.9400
            7   O2a O    12.2500  -19.7400
            8   C1a C    11.0600  -19.0400
            9   C1c C    17.0800  -16.9400
            10  C1b C    18.2700  -17.6400
            11  N1y N    19.4600  -16.9400
            12  O2a O    12.2500  -16.9400
            13  C1a C    11.0600  -17.6400
            14  O1a O    17.0800  -15.5400
            15  C1x C    20.7200  -17.6400
            16  C1x C    21.9800  -16.9400
            17  N1y N    21.9800  -15.5400
            18  C1x C    20.7900  -14.8400
            19  C1x C    19.4600  -15.5400
            20  C2y C    23.1700  -14.8400
            21  C2x C    23.2400  -13.4400
            22  C2x C    24.2900  -12.6700
            23  C2x C    25.6900  -12.9500
            24  C5x C    24.2900  -15.7500
            25  C2x C    26.2500  -14.2800
            26  C2x C    25.6200  -15.4700
            27  O5x O    23.9400  -17.0800
            28  X   Cl   22.6800  -19.7400
BOND        29
            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     2   7 1
            8     7   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12    1  12 1
            13   12  13 1
            14    9  14 1 #Down
            15   11  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   11  19 1
            21   17  20 1
            22   22  23 2
            23   20  24 1
            24   23  25 1
            25   21  22 1
            26   24  26 1
            27   20  21 2
            28   25  26 2
            29   24  27 2

» Japanese version   » Back

KEGG   DRUG: Dopexamine
Entry
D03891                      Drug                                   
Name
Dopexamine (USAN/INN)
Formula
C22H32N2O2
Exact mass
356.2464
Mol weight
356.5017
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01699  Catecholamine cardiotonic
 DG01456  Adrenergic receptor agonist
  DG01455  beta-Adrenergic receptor agonist
   DG01452  beta2-Adrenergic receptor agonist
 DG01951  Catecholamine adrenergic receptor agonist
Neuropsychiatric agent
 DG01472  Dopamine agonist
Remark
ATC code: C01CA14
Chemical structure group: DG00222
Efficacy
Cardiotonic, beta-Adrenergic receptor agonist, Dopamine receptor agonist
Comment
Dopamine derivative
Target
ADRB2 [HSA:154] [KO:K04142]
DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
  Pathway
hsa04022  cGMP-PKG signaling pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04728  Dopaminergic synapse
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA14 Dopexamine
      D03891  Dopexamine (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00222  Dopexamine
     D03891  Dopexamine
  DG01456  Adrenergic receptor agonist
   DG01455  beta-Adrenergic receptor agonist
    DG01452  beta2-Adrenergic receptor agonist
     DG00222  Dopexamine
      D03891  Dopexamine
  DG01951  Catecholamine adrenergic receptor agonist
   DG00222  Dopexamine
    D03891  Dopexamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00222  Dopexamine
    D03891  Dopexamine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRB2
     D03891  Dopexamine (USAN/INN)
   Dopamine
    DRD
     D03891  Dopexamine (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00222  Dopexamine
  DG01456  Adrenergic receptor agonist
   DG01455  beta-Adrenergic receptor agonist
    DG01452  beta2-Adrenergic receptor agonist
     DG00222  Dopexamine
  DG01951  Catecholamine adrenergic receptor agonist
   DG00222  Dopexamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00222  Dopexamine
Other DBs
CAS: 86197-47-9
PubChem: 17397975
LigandBox: D03891
NIKKAJI: J32.842A
LinkDB
KCF data

ATOM        26
            1   C8y C     8.9600  -16.5200
            2   C8y C     8.9600  -17.9200
            3   C8x C    10.2200  -18.6200
            4   C8x C    11.4100  -17.9200
            5   C8y C    11.4100  -16.5200
            6   C8x C    10.2200  -15.8200
            7   O1a O     7.7700  -15.8200
            8   O1a O     7.7700  -18.6200
            9   C1b C    12.6700  -15.8200
            10  C1b C    13.8600  -16.5200
            11  N1b N    15.0500  -15.8200
            12  C1b C    16.2400  -16.5200
            13  C1b C    17.5000  -15.8200
            14  C1b C    18.6900  -16.5200
            15  C1b C    19.8800  -15.8200
            16  C1b C    21.0700  -16.5200
            17  C1b C    22.2600  -15.8200
            18  N1b N    23.4500  -16.5200
            19  C1b C    24.6400  -15.8200
            20  C1b C    25.9700  -16.5200
            21  C8y C    27.1600  -15.8200
            22  C8x C    28.3500  -16.5200
            23  C8x C    29.5400  -15.8200
            24  C8x C    29.5400  -14.4200
            25  C8x C    28.3500  -13.7200
            26  C8x C    27.1600  -14.4200
BOND        27
            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     1   7 1
            8     2   8 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  25 1
            26   25  26 2
            27   21  26 1

» Japanese version   » Back

KEGG   DRUG: Ibopamine
Entry
D04488                      Drug                                   
Name
Ibopamine (USAN/INN)
Formula
C17H25NO4
Exact mass
307.1784
Mol weight
307.3847
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01699  Catecholamine cardiotonic
Neuropsychiatric agent
 DG01472  Dopamine agonist
Remark
ATC code: C01CA16 S01FB03
Chemical structure group: DG00223
Efficacy
Mydriatic, Cardiotonic, Dopamine receptor agonist
Comment
Dopamine derivative
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA16 Ibopamine
      D04488  Ibopamine (USAN/INN)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01F MYDRIATICS AND CYCLOPLEGICS
    S01FB Sympathomimetics excl. antiglaucoma preparations
     S01FB03 Ibopamine
      D04488  Ibopamine (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00223  Ibopamine
     D04488  Ibopamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00223  Ibopamine
    D04488  Ibopamine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D04488  Ibopamine (USAN/INN)
    DRD2
     D04488  Ibopamine (USAN/INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00223  Ibopamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00223  Ibopamine
Other DBs
CAS: 66195-31-1
PubChem: 47206336
LigandBox: D04488
NIKKAJI: J18.921I
LinkDB
KCF data

ATOM        22
            1   C8y C    23.7300  -26.1800
            2   C8y C    23.7300  -27.5800
            3   C8x C    24.9424  -28.2800
            4   C8x C    26.1549  -27.5800
            5   C8y C    26.1549  -26.1800
            6   C8x C    24.9424  -25.4800
            7   C1b C    27.3860  -25.4690
            8   C1b C    28.5912  -26.1647
            9   N1b N    29.7735  -25.4819
            10  C1a C    30.9675  -26.1712
            11  O7a O    22.5176  -25.4800
            12  O7a O    22.5176  -28.2800
            13  C7a C    21.3221  -26.1704
            14  C1c C    20.1347  -25.4849
            15  O6a O    21.3220  -27.5797
            16  C1a C    18.9435  -26.1729
            17  C1a C    20.1345  -24.0802
            18  C7a C    22.5176  -29.6800
            19  C1c C    21.3221  -30.3704
            20  O6a O    23.7467  -30.3898
            21  C1a C    20.1347  -29.6849
            22  C1a C    21.3220  -31.7797
BOND        22
            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    1  11 1
            12    2  12 1
            13   11  13 1
            14   13  14 1
            15   13  15 2
            16   14  16 1
            17   14  17 1
            18   12  18 1
            19   18  19 1
            20   18  20 2
            21   19  21 1
            22   19  22 1

» Japanese version   » Back

KEGG   DRUG: Lurasidone hydrochloride
Entry
D04820                      Drug                                   
Name
Lurasidone hydrochloride (JAN/USAN);
SM 13496;
Latuda (TN)
Product
LATUDA (Sumitomo Pharma America)
  Generic
LURASIDONE HYDROCHLORIDE (A-S Medication Solutions), LURASIDONE HYDROCHLORIDE (A-S Medication Solutions), LURASIDONE HYDROCHLORIDE (Accord Healthcare), LURASIDONE HYDROCHLORIDE (Alembic Pharmaceuticals Limited), LURASIDONE HYDROCHLORIDE (Alembic Pharmaceuticals), LURASIDONE HYDROCHLORIDE (American Health Packaging), LURASIDONE HYDROCHLORIDE (Amneal Pharmaceuticals LLC), LURASIDONE HYDROCHLORIDE (Ascend Laboratories), LURASIDONE HYDROCHLORIDE (Aurobindo Pharma Limited), LURASIDONE HYDROCHLORIDE (Cipla USA), LURASIDONE HYDROCHLORIDE (Dr. Reddys Laboratories), LURASIDONE HYDROCHLORIDE (Dr. Reddys Laboratories), LURASIDONE HYDROCHLORIDE (Exelan Pharmaceuticals), LURASIDONE HYDROCHLORIDE (Golden State Medical Supply), LURASIDONE HYDROCHLORIDE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), LURASIDONE HYDROCHLORIDE (Lupin Pharmaceuticals), LURASIDONE HYDROCHLORIDE (MAJOR PHARMACEUTICALS), LURASIDONE HYDROCHLORIDE (Macleods Pharmaceuticals Limited), LURASIDONE HYDROCHLORIDE (Major Pharmaceuticals), LURASIDONE HYDROCHLORIDE (Novadoz Pharmaceuticals LLC), LURASIDONE HYDROCHLORIDE (Proficient Rx LP), LURASIDONE HYDROCHLORIDE (REMEDYREPACK), LURASIDONE HYDROCHLORIDE (REMEDYREPACK), LURASIDONE HYDROCHLORIDE (REMEDYREPACK), LURASIDONE HYDROCHLORIDE (REMEDYREPACK), LURASIDONE HYDROCHLORIDE (REMEDYREPACK), LURASIDONE HYDROCHLORIDE (Slate Run Pharmaceuticals), LURASIDONE HYDROCHLORIDE (Sun Pharmaceutical Industries), LURASIDONE HYDROCHLORIDE (Torrent Pharmaceuticals Limited), LURASIDONE HYDROCHLORIDE (Torrent Pharmaceuticals Limited), LURASIDONE HYDROCHLORIDE (Zydus Lifesciences Limited), LURASIDONE HYDROCHLORIDE (Zydus Pharmaceuticals USA)
Formula
C28H36N4O2S. HCl
Exact mass
528.2326
Mol weight
529.137
Structure
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 1179
ATC code: N05AE05
Product: D04820<JP/US>
Efficacy
Antipsychotic, Serotonin receptor antagonist, Dopamine D2 receptor antagonist
  Disease
Schizophrenia [DS:H01649]
Bipolar I disorder [DS:H01653]
Comment
atypical antipsychotic
Treatment of schizophrenia
Target
DRD2 [HSA:1813] [KO:K04145]
HTR2A [HSA:3356] [KO:K04157]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05A ANTIPSYCHOTICS
    N05AE Indole derivatives
     N05AE05 Lurasidone
      D04820  Lurasidone hydrochloride (JAN/USAN) <JP/US>
USP drug classification [BR:br08302]
 Antipsychotics
  2nd Generation/Atypical
   Lurasidone
    D04820  Lurasidone hydrochloride (JAN/USAN)
 Bipolar Agents
  Bipolar Agents, Other
   Lurasidone
    D04820  Lurasidone hydrochloride (JAN/USAN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1179  Others
     D04820  Lurasidone hydrochloride (JAN/USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   D04820  Lurasidone hydrochloride
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D04820  Lurasidone hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    D04820  Lurasidone hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D04820  Lurasidone hydrochloride (JAN/USAN) <JP/US>
   Serotonin
    HTR2A
     D04820  Lurasidone hydrochloride (JAN/USAN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D04820
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D04820
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D04820
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D04820
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04820
Other DBs
CAS: 367514-88-3
PubChem: 47206606
ChEBI: 70732
LigandBox: D04820
LinkDB
KCF data

ATOM        36
            1   C1y C    32.7876  -16.5933
            2   C1x C    33.4857  -15.3366
            3   C1x C    32.7178  -14.1498
            4   C1x C    31.3215  -14.1496
            5   C1x C    30.6931  -15.4064
            6   C1y C    31.3913  -16.5933
            7   C1x C    39.5595  -17.0122
            8   C1x C    39.5595  -18.4085
            9   C1y C    38.3029  -19.1066
            10  C1y C    37.0462  -18.4085
            11  C1y C    37.0462  -17.0122
            12  C1y C    38.2331  -16.3140
            13  C5x C    35.7896  -18.8273
            14  N1y N    34.8820  -17.7801
            15  C5x C    35.7198  -16.5933
            16  O5x O    35.3707  -15.2668
            17  O5x O    35.3707  -20.1538
            18  C1x C    37.8840  -17.6405
            19  C1b C    33.5555  -17.7801
            20  C1b C    30.7630  -17.7801
            21  N1y N    29.3667  -17.7799
            22  C1x C    28.6685  -16.5931
            23  C1x C    27.2722  -16.5931
            24  N1y N    26.5741  -17.8498
            25  C1x C    27.3421  -19.0366
            26  C1x C    28.7383  -19.0368
            27  C8y C    25.1778  -17.8498
            28  C8y C    24.3401  -16.7327
            29  C8y C    23.0136  -17.2214
            30  S2x S    23.0136  -18.6177
            31  N5x N    24.4099  -19.0366
            32  C8x C    24.6193  -15.3364
            33  C8x C    23.5721  -14.4289
            34  C8x C    22.2456  -14.9176
            35  C8x C    21.9664  -16.3138
            36  X   Cl   42.2125  -17.9198
BOND        41
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12    7  12 1
            13   13  14 1
            14   14  15 1
            15   11  15 1
            16   15  16 2
            17   13  17 2
            18   12  18 1 #Up
            19    9  18 1 #Up
            20   10  13 1
            21   14  19 1
            22    1  19 1 #Up
            23    6  20 1 #Down
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   21  26 1
            31   24  27 1
            32   27  28 1
            33   28  29 1
            34   29  30 1
            35   30  31 1
            36   27  31 2
            37   28  32 2
            38   32  33 1
            39   33  34 2
            40   34  35 1
            41   29  35 2

» Japanese version   » Back

KEGG   DRUG: Pramipexole
Entry
D05575                      Drug                                   
Name
Pramipexole (USAN/INN)
Formula
C10H17N3S
Exact mass
211.1143
Mol weight
211.3271
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01967  Antiparkinson agent
Remark
ATC code: N04BC05
Chemical structure group: DG00863
Product (DG00863): D00559<JP/US>
Efficacy
Antiparkinsonian, Antidepressant, Dopamine receptor agonist
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
DRD4 [HSA:1815] [KO:K04147]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC05 Pramipexole
      D05575  Pramipexole (USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00863  Pramipexole
    D05575  Pramipexole
  DG01967  Antiparkinson agent
   DG00863  Pramipexole
    D05575  Pramipexole
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D05575  Pramipexole (USAN/INN)
    DRD3
     D05575  Pramipexole (USAN/INN)
    DRD4
     D05575  Pramipexole (USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00863  Pramipexole
  DG01967  Antiparkinson agent
   DG00863  Pramipexole
Other DBs
CAS: 104632-26-0
PubChem: 47207239
ChEBI: 8356
PDB-CCD: G6L[PDBj]
LigandBox: D05575
NIKKAJI: J419.937E
LinkDB
KCF data

ATOM        14
            1   C8y C    21.1335  -18.9431
            2   C8y C    21.1744  -17.5455
            3   N5x N    22.5777  -19.3681
            4   C1x C    20.0330  -19.6475
            5   C1x C    20.0274  -16.8467
            6   S2x S    22.5720  -17.1086
            7   C8y C    23.3987  -18.2384
            8   C1x C    18.8276  -18.9548
            9   C1y C    18.8219  -17.5513
            10  N1a N    24.8023  -18.2793
            11  N1b N    17.6048  -16.8524
            12  C1b C    16.3936  -17.5572
            13  C1b C    15.1884  -16.8583
            14  C1a C    13.9771  -17.5629
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1 #Down
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14    6   7 1
            15    8   9 1

» Japanese version   » Back

KEGG   DRUG: Quinelorane hydrochloride
Entry
D05677                      Drug                                   
Name
Quinelorane hydrochloride (USAN)
Formula
C14H22N4. 2HCl
Exact mass
318.1378
Mol weight
319.2732
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
Efficacy
Antihypertensive, Antiparkinsonian
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D05677  Quinelorane hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D05677  Quinelorane hydrochloride (USAN)
Other DBs
CAS: 97548-97-5
PubChem: 47207338
LigandBox: D05677
NIKKAJI: J549.464H
LinkDB
KCF data

ATOM        20
            1   N5x N    18.2700  -21.2800
            2   C8y C    18.2700  -19.8800
            3   N5x N    17.0800  -19.1800
            4   C8y C    15.8200  -19.8800
            5   C8y C    15.8200  -21.2800
            6   C8x C    17.0800  -21.9800
            7   C1x C    14.6300  -19.1800
            8   C1y C    13.4400  -19.8800
            9   C1y C    13.4400  -21.2800
            10  C1x C    14.6300  -21.9800
            11  C1x C    12.1800  -19.1800
            12  C1x C    10.9900  -19.8800
            13  C1x C    10.9900  -21.2800
            14  N1y N    12.1800  -21.9800
            15  N1a N    19.4853  -19.1849
            16  C1b C    12.1628  -23.3799
            17  C1b C    13.3792  -24.1024
            18  C1a C    13.3620  -25.4800
            19  X   Cl   20.6500  -23.5900
            20  X   Cl   20.6500  -23.5900
BOND        20
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    2  15 1
            18   14  16 1
            19   16  17 1
            20   17  18 1
BRACKET     1    18.9700  -24.4300   18.9700  -22.7500
            1    21.5600  -22.7500   21.5600  -24.4300
            1  2
 ORIGINAL  1   21
 REPEAT    1   22

» Japanese version   » Back

KEGG   DRUG: Quinpirole hydrochloride
Entry
D05682                      Drug                                   
Name
Quinpirole hydrochloride (USAN)
Formula
C13H21N3. HCl
Exact mass
255.1502
Mol weight
255.7869
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
Efficacy
Antihypertensive
Target
DRD2 [HSA:1813] [KO:K04145]
DRD3 [HSA:1814] [KO:K04146]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   D05682  Quinpirole hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D05682  Quinpirole hydrochloride (USAN)
    DRD3
     D05682  Quinpirole hydrochloride (USAN)
Other DBs
CAS: 85798-08-9
PubChem: 47207343
LigandBox: D05682
NIKKAJI: J276.268D
LinkDB
KCF data

ATOM        17
            1   C1x C    22.6772  -18.6148
            2   C1x C    22.6772  -20.0144
            3   N1y N    23.8892  -20.7141
            4   C1y C    25.1013  -20.0144
            5   C1y C    25.1013  -18.6148
            6   C1x C    23.8892  -17.9151
            7   C1x C    26.3133  -20.7141
            8   C8y C    27.5253  -20.0144
            9   C8y C    27.5253  -18.6148
            10  C1x C    26.3133  -17.9151
            11  C8x C    28.8564  -20.4468
            12  N5x N    29.6790  -19.3146
            13  N4x N    28.8564  -18.1824
            14  C1b C    23.8892  -22.1135
            15  C1b C    22.6604  -22.8231
            16  C1a C    22.6604  -24.2231
            17  X   Cl   28.8971  -22.6645
BOND        18
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 2
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 2
            14   12  13 1
            15    9  13 1
            16    3  14 1
            17   14  15 1
            18   15  16 1

» Japanese version   » Back

KEGG   DRUG: Rotigotine
Entry
D05768                      Drug                                   
Name
Rotigotine (JAN/USAN/INN);
Neupro (TN)
Product
NEUPRO (UCB)
Formula
C19H25NOS
Exact mass
315.1657
Mol weight
315.4729
Structure
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01967  Antiparkinson agent
Remark
Therapeutic category: 1169 1190
ATC code: N04BC09
Product: D05768<JP/US>
Efficacy
Antiparkinsonian, Dopamine D2 receptor agonist
  Disease
Parkinson disease [DS:H00057]
Restless legs syndrome [DS:H01597]
Comment
Treatment of early and advanced Parkinson's disease and restless legs syndrome
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC09 Rotigotine
      D05768  Rotigotine (JAN/USAN/INN) <JP/US>
USP drug classification [BR:br08302]
 Antiparkinson Agents
  Dopamine Agonists
   Rotigotine
    D05768  Rotigotine (JAN/USAN/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   116  Antiparkinsonian agents
    1169  Others
     D05768  Rotigotine (JAN/USAN/INN)
   119  Miscellaneous
    1190  Miscellaneous
     D05768  Rotigotine (JAN/USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D05768  Rotigotine
  DG01967  Antiparkinson agent
   D05768  Rotigotine
Drug classes [BR:br08332]
 Neuropsychiatric agent
  DG01967  Antiparkinson agent
   D05768  Rotigotine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D05768  Rotigotine (JAN/USAN/INN) <JP/US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D05768
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D05768
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D05768
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D05768
Other DBs
CAS: 99755-59-6
PubChem: 47207429
PDB-CCD: R5F[PDBj]
LigandBox: D05768
NIKKAJI: J285.097D
LinkDB
KCF data

ATOM        22
            1   C8x C    26.0995  -16.8025
            2   C8x C    26.0995  -18.2078
            3   C8y C    27.3165  -18.9104
            4   C8y C    28.5336  -18.2078
            5   C8y C    28.5336  -16.8025
            6   C8x C    27.3165  -16.0998
            7   C1x C    29.7506  -18.9104
            8   C1x C    30.9676  -18.2078
            9   C1y C    30.9676  -16.8025
            10  C1x C    29.7506  -16.0998
            11  N1c N    32.1697  -16.1083
            12  O1a O    27.3165  -20.3155
            13  C1b C    33.3625  -16.7970
            14  C1b C    32.1698  -14.6948
            15  C1b C    33.3662  -14.0039
            16  C1a C    34.5560  -14.6908
            17  C1b C    34.5578  -16.1067
            18  C8y C    35.7519  -16.7961
            19  C8x C    35.8030  -18.2026
            20  C8x C    37.1574  -18.5894
            21  C8x C    37.9438  -17.4208
            22  S2x S    37.0754  -16.3117
BOND        24
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1 #Up
            13    3  12 1
            14   11  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 1
            18   13  17 1
            19   17  18 1
            20   18  19 2
            21   19  20 1
            22   20  21 2
            23   21  22 1
            24   18  22 1

» Japanese version   » Back

KEGG   DRUG: Sibenadet hydrochloride
Entry
D05832                      Drug                                   
Name
Sibenadet hydrochloride (USAN);
Viozan (TN)
Formula
C22H28N2O5S2. HCl
Exact mass
500.1206
Mol weight
501.0591
Structure
Class
Cardiovascular agent
 DG01456  Adrenergic receptor agonist
  DG01455  beta-Adrenergic receptor agonist
   DG01452  beta2-Adrenergic receptor agonist
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
Efficacy
Bronchodilator, beta2-Adrenergic receptor agonist, Dopamine D2 receptor agonist
Comment
Treatment of symptoms of chronic obstructive pulmonary disease
Target
ADRB2 [HSA:154] [KO:K04142]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01456  Adrenergic receptor agonist
   DG01455  beta-Adrenergic receptor agonist
    DG01452  beta2-Adrenergic receptor agonist
     D05832  Sibenadet hydrochloride
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    D05832  Sibenadet hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRB2
     D05832  Sibenadet hydrochloride (USAN)
   Dopamine
    DRD2
     D05832  Sibenadet hydrochloride (USAN)
Other DBs
CAS: 154189-24-9
PubChem: 47207493
LigandBox: D05832
LinkDB
KCF data

ATOM        32
            1   C8y C    21.1774  -16.8165
            2   C8y C    21.1774  -18.2157
            3   C8x C    22.3901  -18.9154
            4   C8x C    23.6028  -18.2157
            5   C8y C    23.6028  -16.8165
            6   C8y C    22.3901  -16.1168
            7   C1b C    26.0282  -16.8165
            8   C1b C    24.8156  -16.1168
            9   N1b N    27.2408  -16.1168
            10  C1b C    28.4536  -16.8165
            11  S2x S    22.0995  -14.7473
            12  C8y C    20.7071  -14.6005
            13  N4x N    20.1373  -15.8793
            14  O5x O    19.9988  -13.3731
            15  O1a O    19.9963  -18.8979
            16  C1b C    29.6473  -16.1263
            17  S4a S    30.8726  -16.8332
            18  C1b C    32.0971  -16.1260
            19  C1b C    33.3224  -16.8337
            20  C1b C    34.5476  -16.1269
            21  O2a O    35.7717  -16.8347
            22  C1b C    36.9982  -16.1281
            23  C1b C    38.2210  -16.8359
            24  C8y C    39.4187  -16.1467
            25  C8x C    40.6336  -16.8504
            26  C8x C    41.8470  -16.1521
            27  C8x C    41.8489  -14.7521
            28  C8x C    40.6340  -14.0484
            29  C8x C    39.4206  -14.7467
            30  O3c O    29.8827  -17.8232
            31  O3c O    31.8626  -17.8232
            32  X   Cl   40.3200  -19.7400
BOND        33
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            7     7   8 1
            8     5   8 1
            9     7   9 1
            10    9  10 1
            11    6  11 1
            12   11  12 1
            13   12  13 1
            14    1  13 1
            15   12  14 2
            16    2  15 1
            17   10  16 1
            18   16  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 1
            26   24  25 2
            27   25  26 1
            28   26  27 2
            29   27  28 1
            30   28  29 2
            31   24  29 1
            32   17  30 2
            33   17  31 2

» Japanese version   » Back

KEGG   DRUG: Quinagolide
Entry
D07217                      Drug                                   
Name
Quinagolide (INN/BAN)
Formula
C20H33N3O3S
Exact mass
395.2243
Mol weight
395.5593
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
Remark
ATC code: G02CB04
Chemical structure group: DG00454
Efficacy
Antihyperprolactinemia, Dopamine D2 receptor agonist
Comment
Prolactin inhibitor
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CB Prolactine inhibitors
     G02CB04 Quinagolide
      D07217  Quinagolide (INN/BAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00454  Quinagolide
     D07217  Quinagolide
  DG01964  Ergot alkaloid
   DG00454  Quinagolide
    D07217  Quinagolide
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D07217  Quinagolide (INN/BAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00454  Quinagolide
  DG01964  Ergot alkaloid
   DG00454  Quinagolide
Other DBs
CAS: 87056-78-8
PubChem: 51091555
LigandBox: D07217
NIKKAJI: J408.927H
LinkDB
KCF data

ATOM        27
            1   C8x C    20.9275  -18.7570
            2   C8x C    20.9275  -20.1567
            3   C8x C    22.1397  -20.8566
            4   C8y C    23.3519  -20.1567
            5   C8y C    23.3519  -18.7570
            6   C8y C    22.1397  -18.0571
            7   C1x C    24.5641  -20.8566
            8   C1y C    25.7763  -20.1567
            9   C1y C    25.7763  -18.7570
            10  C1x C    24.5641  -18.0571
            11  N1y N    26.9885  -20.8566
            12  C1x C    28.2007  -20.1567
            13  C1y C    28.2007  -18.7570
            14  C1x C    26.9885  -18.0571
            15  O1a O    22.1397  -16.6576
            16  C1b C    26.9885  -22.2560
            17  C1b C    28.2215  -22.9682
            18  C1a C    29.4274  -22.2722
            19  N1b N    29.4170  -18.0548
            20  S4a S    29.4154  -16.6658
            21  N1c N    30.7955  -16.6551
            22  C1b C    31.5058  -17.8636
            23  C1b C    31.4850  -15.4392
            24  C1a C    32.8945  -15.4281
            25  C1a C    32.8951  -17.8527
            26  O3c O    29.4031  -15.1738
            27  O3c O    28.0097  -16.6419
BOND        29
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    8  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16    9  14 1
            17    6  15 1
            18   11  16 1
            19   16  17 1
            20   17  18 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   23  24 1
            26   22  25 1
            27   20  26 2
            28   20  27 2
            29   13  19 1 #Down

» Japanese version   » Back

KEGG   DRUG: Apomorphine
Entry
D07460                      Drug                                   
Name
Apomorphine (BAN);
Uprima (TN)
Formula
C17H17NO2
Exact mass
267.1259
Mol weight
267.3224
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
 DG01967  Antiparkinson agent
Remark
ATC code: G04BE07 N04BC07
Chemical structure group: DG00486
Product (DG00486): D02004<JP/US>
Efficacy
Antiparkinsonian, Emetic, Impotence therapy, Dopamine receptor agonist
Comment
Morphine [DR:D08233] decomposition
Isoquinoline alkaloid
Target
DRD1 [HSA:1812] [KO:K04144]
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
hsa05012  Parkinson disease
Interaction
Structure map
map07057  Antiparkinsonian agents
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G04 UROLOGICALS
   G04B UROLOGICALS
    G04BE Drugs used in erectile dysfunction
     G04BE07 Apomorphine
      D07460  Apomorphine (BAN)
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC07 Apomorphine
      D07460  Apomorphine (BAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00486  Apomorphine
    D07460  Apomorphine
  DG01967  Antiparkinson agent
   DG00486  Apomorphine
    D07460  Apomorphine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD1
     D07460  Apomorphine (BAN)
    DRD2
     D07460  Apomorphine (BAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00486  Apomorphine
  DG01967  Antiparkinson agent
   DG00486  Apomorphine
Other DBs
CAS: 58-00-4
PubChem: 51091791
PDB-CCD: OR9[PDBj]
LigandBox: D07460
NIKKAJI: J4.588H
LinkDB
KCF data

ATOM        20
            1   C8x C    22.6800  -17.4300
            2   C8x C    22.6800  -18.8300
            3   C8x C    23.8924  -19.5300
            4   C8y C    25.1049  -18.8300
            5   C8y C    25.1049  -17.4300
            6   C8y C    23.8924  -16.7300
            7   C1x C    26.3173  -19.5300
            8   C1x C    27.5297  -18.8300
            9   N1y N    27.5297  -17.4300
            10  C1y C    26.3173  -16.7300
            11  C1x C    26.3173  -15.3300
            12  C8y C    25.1048  -14.6300
            13  C8y C    23.8924  -15.3300
            14  C8x C    25.1048  -13.2300
            15  C8x C    23.8923  -12.5300
            16  C8y C    22.6799  -13.2300
            17  C8y C    22.6799  -14.6300
            18  C1a C    28.7273  -16.7385
            19  O1a O    21.4675  -12.5301
            20  O1a O    21.4676  -15.3300
BOND        23
            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     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 2
            15    6  13 1
            16   12  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   13  17 1
            21    9  18 1
            22   16  19 1
            23   17  20 1

» Japanese version   » Back

KEGG   DRUG: Dihydroergotamine
Entry
D07837                      Drug                                   
Name
Dihydroergotamine (INN);
Neomigran (TN)
Formula
C33H37N5O5
Exact mass
583.2795
Mol weight
583.6774
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01518  5-HT1B/1D-receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C07798
ATC code: N02CA01
Chemical structure group: DG00833
Product (DG00833): D02211<US>
Efficacy
Antimigraine, Vasoconstrictor, Serotonin receptor agonist
Comment
Ergot alkaloid
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA01 Dihydroergotamine
      D07837  Dihydroergotamine (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
     D07837  Dihydroergotamine
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
     D07837  Dihydroergotamine
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
    D07837  Dihydroergotamine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
     D07837  Dihydroergotamine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D07837  Dihydroergotamine (INN)
    HTR1D
     D07837  Dihydroergotamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07837
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
Other DBs
CAS: 511-12-6
PubChem: 96024534
ChEBI: 4562
PDB-CCD: 2GM[PDBj]
LigandBox: D07837
NIKKAJI: J6.263D
LinkDB
KCF data

ATOM        43
            1   C1z C    26.9169  -15.2412
            2   N1y N    26.9868  -16.5696
            3   C1y C    28.1055  -14.6120
            4   O2x O    25.7983  -14.6120
            5   O1a O    26.9169  -13.9129
            6   C1y C    28.1055  -17.1988
            7   C5x C    24.6098  -16.5696
            8   N1y N    29.2241  -15.2412
            9   C1x C    28.1055  -13.2836
            10  C1z C    24.6098  -15.2412
            11  C5x C    29.2241  -16.5696
            12  C1b C    28.1055  -18.5272
            13  O5x O    23.7009  -17.4785
            14  C1x C    30.3427  -14.6120
            15  C1x C    30.3427  -13.2836
            16  N1b N    22.9318  -14.4722
            17  C1a C    24.6098  -13.8429
            18  O5x O    30.4126  -17.2687
            19  C8y C    29.2241  -19.2263
            20  C5a C    21.4636  -15.2412
            21  C8x C    29.2241  -20.5547
            22  C8x C    30.4126  -18.5272
            23  C1y C    21.4636  -16.5696
            24  O5a O    20.2751  -14.5421
            25  C8x C    30.3427  -21.1839
            26  C8x C    31.5312  -19.2263
            27  C1x C    20.2751  -17.1988
            28  C1x C    22.5823  -17.1988
            29  C8x C    31.5312  -20.5547
            30  C1y C    20.2751  -18.5272
            31  N1y N    22.5823  -18.5272
            32  C8y C    19.1565  -19.1564
            33  C1y C    21.4636  -19.2263
            34  C1a C    23.7708  -19.2263
            35  C8y C    19.1565  -20.4848
            36  C8x C    18.0379  -18.5272
            37  C1x C    21.4636  -20.5547
            38  C8y C    20.2751  -21.1839
            39  C8y C    18.0379  -21.1839
            40  C8x C    16.8493  -19.1564
            41  C8x C    20.2751  -22.5123
            42  N4x N    18.0379  -22.5123
            43  C8x C    16.8493  -20.4848
BOND        50
            1     1   5 1 #Down
            2     2   6 1
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     6  11 1
            8     6  12 1 #Down
            9     7  13 2
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   10  17 1 #Up
            14   11  18 2
            15   12  19 1
            16   16  20 1
            17   19  21 2
            18   19  22 1
            19   23  20 1 #Up
            20   20  24 2
            21   21  25 1
            22   22  26 2
            23   23  27 1
            24   23  28 1
            25   25  29 2
            26   27  30 1
            27   28  31 1
            28   30  32 1
            29   30  33 1
            30   31  34 1
            31   32  35 1
            32   32  36 2
            33   33  37 1
            34   35  38 1
            35   35  39 2
            36   36  40 1
            37   38  41 2
            38   39  42 1
            39   39  43 1
            40    7  10 1
            41    8  11 1
            42   14  15 1
            43   26  29 1
            44   31  33 1
            45   37  38 1
            46   40  43 2
            47   41  42 1
            48    1   2 1
            49    1   3 1
            50    1   4 1

» Japanese version   » Back

KEGG   DRUG: Dihydroergotamine tartrate
Entry
D07838                      Drug                                   
Name
Dihydroergotamine tartrate;
Divegal (TN)
Formula
(C33H37N5O5)2. C4H6O6
Exact mass
1316.5754
Mol weight
1317.4416
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01472  Dopamine agonist
  DG01468  Dopamine D2-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01518  5-HT1B/1D-receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: N02CA01
Chemical structure group: DG00833
Product (DG00833): D02211<US>
Efficacy
Antimigraine, Vasoconstrictor, Serotonin receptor agonist
Comment
Ergot alkaloid
Target
HTR1B [HSA:3351] [KO:K04153]
HTR1D [HSA:3352] [KO:K04153]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA01 Dihydroergotamine
      D07838  Dihydroergotamine tartrate
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
     D07838  Dihydroergotamine tartrate
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
     D07838  Dihydroergotamine tartrate
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
    D07838  Dihydroergotamine tartrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
     D07838  Dihydroergotamine tartrate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1B
     D07838  Dihydroergotamine tartrate
    HTR1D
     D07838  Dihydroergotamine tartrate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07838
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG01468  Dopamine D2-receptor agonist
    DG00833  Dihydroergotamine
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00833  Dihydroergotamine
 Analgesic
  DG01518  5-HT1B/1D-receptor agonist
   DG00833  Dihydroergotamine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00833  Dihydroergotamine
Other DBs
CAS: 5989-77-5
PubChem: 96024535
ChEBI: 59757
LigandBox: D07838
NIKKAJI: J231.221B
LinkDB
KCF data

ATOM        96
            1   C1z C    24.2900  -15.6800
            2   N1y N    24.3600  -17.0100
            3   C1y C    25.4800  -15.0500
            4   O2x O    23.1700  -15.0500
            5   O1a O    24.2900  -14.3500
            6   C1y C    25.4800  -17.6400
            7   C5x C    21.9800  -17.0100
            8   N1y N    26.6000  -15.6800
            9   C1x C    25.4800  -13.7200
            10  C1z C    21.9800  -15.6800
            11  C5x C    26.6000  -17.0100
            12  C1b C    25.4800  -18.9700
            13  O5x O    21.0700  -17.9200
            14  C1x C    27.7200  -15.0500
            15  C1x C    27.7200  -13.7200
            16  N1b N    20.3000  -14.9100
            17  C1a C    21.9800  -14.2800
            18  O5x O    27.7900  -17.7100
            19  C8y C    26.6000  -19.6700
            20  C5a C    18.8300  -15.6800
            21  C8x C    26.6000  -21.0000
            22  C8x C    27.7900  -18.9700
            23  C1y C    18.8300  -17.0100
            24  O5a O    17.6400  -14.9800
            25  C8x C    27.7200  -21.6300
            26  C8x C    28.9100  -19.6700
            27  C1x C    17.6400  -17.6400
            28  C1x C    19.9500  -17.6400
            29  C8x C    28.9100  -21.0000
            30  C1y C    17.6400  -18.9700
            31  N1y N    19.9500  -18.9700
            32  C8y C    16.5200  -19.6000
            33  C1y C    18.8300  -19.6700
            34  C1a C    21.1400  -19.6700
            35  C8y C    16.5200  -20.9300
            36  C8x C    15.4000  -18.9700
            37  C1x C    18.8300  -21.0000
            38  C8y C    17.6400  -21.6300
            39  C8y C    15.4000  -21.6300
            40  C8x C    14.2100  -19.6000
            41  C8x C    17.6400  -22.9600
            42  N4x N    15.4000  -22.9600
            43  C8x C    14.2100  -20.9300
            44  O6a O    32.2700  -19.3200
            45  C6a C    33.4600  -18.6200
            46  C1c C    34.7200  -19.3200
            47  C1c C    35.9100  -18.6200
            48  C6a C    37.1000  -19.3200
            49  O6a O    38.3600  -18.6200
            50  O6a O    37.1000  -20.7200
            51  O6a O    33.4600  -17.2200
            52  O1a O    34.7200  -20.7200
            53  O1a O    35.9100  -17.2200
            54  C1z C    24.2900  -15.6800
            55  O1a O    24.2900  -14.3500
            56  N1y N    24.3600  -17.0100
            57  C1y C    25.4800  -17.6400
            58  C5x C    26.6000  -17.0100
            59  O5x O    27.7900  -17.7100
            60  N1y N    26.6000  -15.6800
            61  C1y C    25.4800  -15.0500
            62  C1x C    25.4800  -13.7200
            63  C1x C    27.7200  -13.7200
            64  C1x C    27.7200  -15.0500
            65  C1b C    25.4800  -18.9700
            66  C8y C    26.6000  -19.6700
            67  C8x C    26.6000  -21.0000
            68  C8x C    27.7200  -21.6300
            69  C8x C    28.9100  -21.0000
            70  C8x C    28.9100  -19.6700
            71  C8x C    27.7900  -18.9700
            72  C5x C    21.9800  -17.0100
            73  O5x O    21.0700  -17.9200
            74  C1z C    21.9800  -15.6800
            75  O2x O    23.1700  -15.0500
            76  N1b N    20.3000  -14.9100
            77  C5a C    18.8300  -15.6800
            78  C1y C    18.8300  -17.0100
            79  C1x C    17.6400  -17.6400
            80  C1y C    17.6400  -18.9700
            81  C8y C    16.5200  -19.6000
            82  C8y C    16.5200  -20.9300
            83  C8y C    17.6400  -21.6300
            84  C8x C    17.6400  -22.9600
            85  N4x N    15.4000  -22.9600
            86  C8y C    15.4000  -21.6300
            87  C8x C    14.2100  -20.9300
            88  C8x C    14.2100  -19.6000
            89  C8x C    15.4000  -18.9700
            90  C1x C    18.8300  -21.0000
            91  C1y C    18.8300  -19.6700
            92  N1y N    19.9500  -18.9700
            93  C1x C    19.9500  -17.6400
            94  C1a C    21.1400  -19.6700
            95  O5a O    17.6400  -14.9800
            96  C1a C    21.9800  -14.2800
BOND        109
            1    44  45 1
            2    45  46 1
            3    46  47 1
            4    47  48 1
            5    48  49 1
            6    48  50 2
            7    45  51 2
            8    46  52 1 #Up
            9    47  53 1 #Up
            10    1   5 1 #Down
            11    2   6 1
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    6  12 1 #Down
            18    7  13 2
            19    8  14 1
            20    9  15 1
            21   10  16 1
            22   10  17 1 #Up
            23   11  18 2
            24   12  19 1
            25   16  20 1
            26   19  21 2
            27   19  22 1
            28   23  20 1 #Up
            29   20  24 2
            30   21  25 1
            31   22  26 2
            32   23  27 1
            33   23  28 1
            34   25  29 2
            35   27  30 1
            36   28  31 1
            37   30  32 1
            38   30  33 1
            39   31  34 1
            40   32  35 1
            41   32  36 2
            42   33  37 1
            43   35  38 1
            44   35  39 2
            45   36  40 1
            46   38  41 2
            47   39  42 1
            48   39  43 1
            49    7  10 1
            50    8  11 1
            51   14  15 1
            52   26  29 1
            53   31  33 1
            54   37  38 1
            55   40  43 2
            56   41  42 1
            57    1   2 1
            58    1   3 1
            59    1   4 1
            60   54  55 1 #Down
            61   56  57 1
            62   56  72 1
            63   61  60 1
            64   61  62 1
            65   75  74 1
            66   57  58 1
            67   57  65 1 #Down
            68   72  73 2
            69   60  64 1
            70   62  63 1
            71   74  76 1
            72   74  96 1 #Up
            73   58  59 2
            74   65  66 1
            75   76  77 1
            76   66  67 2
            77   66  71 1
            78   78  77 1 #Up
            79   77  95 2
            80   67  68 1
            81   71  70 2
            82   78  79 1
            83   78  93 1
            84   68  69 2
            85   79  80 1
            86   93  92 1
            87   80  81 1
            88   80  91 1
            89   92  94 1
            90   81  82 1
            91   81  89 2
            92   91  90 1
            93   82  83 1
            94   82  86 2
            95   89  88 1
            96   83  84 2
            97   86  85 1
            98   86  87 1
            99   72  74 1
            100  60  58 1
            101  64  63 1
            102  70  69 1
            103  92  91 1
            104  90  83 1
            105  88  87 2
            106  84  85 1
            107  54  56 1
            108  54  61 1
            109  54  75 1
BRACKET     1    13.3000  -23.9400   13.3000  -12.7400
            1    29.6800  -12.7400   29.6800  -23.9400
            1  2
 ORIGINAL  1    1   5   2   6  11  18   8   3   9  15  14  44  12  19  21  25
            1   29  26  22   7  13  10   4  16  20  23  27  30  32  35  38  41
            1   42  39  43  40  36  37  33  31  28  34  46  45  24  17
 REPEAT    1   57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
            1   73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88
            1   89  90  91  92  93  94  95  96  97  98  99 100 101 102

» Japanese version   » Back

KEGG   DRUG: Dopamine
Entry
D07870                      Drug                                   
Name
Dopamine (INN);
Medopa (TN)
Formula
C8H11NO2
Exact mass
153.079
Mol weight
153.1784
Structure
Simcomp
Class
Cardiovascular agent
 DG01703  Cardiotonic
  DG01699  Catecholamine cardiotonic
Neuropsychiatric agent
 DG01472  Dopamine agonist
Metabolizing enzyme substrate
 DG01592  COMT substrate
 DG02917  MAO substrate
  DG03179  MAOB substrate
Transporter substrate
 DG02854  SLC22A2 substrate
Remark
Same as: C03758
ATC code: C01CA04
Chemical structure group: DG00213
Product (DG00213): D00633<JP/US>
Efficacy
Cardiotonic, Dopamine receptor agonist
Comment
Catecholamine derivative
Precursor of Norepinephrine
Neurotransmitter
Target
DRD [HSA:1812 1813 1814 1815 1816] [KO:K04144 K04145 K04146 K04147 K05840]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Metabolism
Enzyme: MAOB [HSA:4129], COMT [HSA:1312]
Transporter: SLC22A2 [HSA:6582]
Interaction
Structure map
map07213  Dopamine receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01C CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
    C01CA Adrenergic and dopaminergic agents
     C01CA04 Dopamine
      D07870  Dopamine (INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00213  Dopamine
     D07870  Dopamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00213  Dopamine
    D07870  Dopamine
 Metabolizing enzyme substrate
  DG01592  COMT substrate
   DG00213  Dopamine
    D07870  Dopamine
  DG02917  MAO substrate
   DG03179  MAOB substrate
    DG00213  Dopamine
     D07870  Dopamine
 Transporter substrate
  DG02854  SLC22A2 substrate
   DG00213  Dopamine
    D07870  Dopamine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD
     D07870  Dopamine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07870
 Drug transporters
  D07870
Prodrugs [br08324.html]
 D07870
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01703  Cardiotonic
   DG01699  Catecholamine cardiotonic
    DG00213  Dopamine
 Neuropsychiatric agent
  DG01472  Dopamine agonist
   DG00213  Dopamine
 Metabolizing enzyme substrate
  DG01592  COMT substrate
   DG00213  Dopamine
  DG02917  MAO substrate
   DG03179  MAOB substrate
    DG00213  Dopamine
 Transporter substrate
  DG02854  SLC22A2 substrate
   DG00213  Dopamine
Other DBs
CAS: 51-61-6
PubChem: 96024566
ChEBI: 18243
PDB-CCD: LDP[PDBj]
LigandBox: D07870
NIKKAJI: J4.120C
LinkDB
KCF data

ATOM        11
            1   C8y C    27.5800  -20.4400
            2   C8x C    26.3200  -19.7400
            3   C8x C    27.5800  -21.9100
            4   C1b C    28.8400  -19.7400
            5   C8y C    25.1300  -20.4400
            6   C8x C    26.3200  -22.6100
            7   C1b C    30.0300  -20.4400
            8   C8y C    25.1300  -21.9100
            9   O1a O    23.9400  -19.7400
            10  N1a N    31.2200  -19.7400
            11  O1a O    23.9400  -22.5400
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     7  10 1
            10    8  11 1
            11    6   8 2

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