KEGG   DRUG: Methysergide
Entry
D02357                      Drug                                   
Name
Methysergide (USAN/INN)
Formula
C21H27N3O2
Exact mass
353.2103
Mol weight
353.46
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01484  5-HT1B-receptor agonist
 DG01485  5-HT1D-receptor agonist
 DG01518  5-HT1B/1D-receptor agonist
Remark
Same as: C07199
ATC code: N02CA04
Chemical structure group: DG00835
Efficacy
Antimigraine, Vasoconstrictor, Serotonin receptor agonist/antagonist
Comment
Ergot alkaloid
Target
HTR1A [HSA:3350] [KO:K04153]
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HTR7 [HSA:3363] [KO:K04163]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Structure map
map07048  Antimigraines
map07211  Serotonin receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA04 Methysergide
      D02357  Methysergide (USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00835  Methysergide
    D02357  Methysergide
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00835  Methysergide
     D02357  Methysergide
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00835  Methysergide
    D02357  Methysergide
  DG01485  5-HT1D-receptor agonist
   DG00835  Methysergide
    D02357  Methysergide
  DG01518  5-HT1B/1D-receptor agonist
   DG00835  Methysergide
    D02357  Methysergide
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D02357  Methysergide (USAN/INN)
    HTR2
     D02357  Methysergide (USAN/INN)
    HTR7
     D02357  Methysergide (USAN/INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00835  Methysergide
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00835  Methysergide
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00835  Methysergide
  DG01485  5-HT1D-receptor agonist
   DG00835  Methysergide
  DG01518  5-HT1B/1D-receptor agonist
   DG00835  Methysergide
Other DBs
CAS: 361-37-5
PubChem: 7849416
ChEBI: 584020
PDB-CCD: H8J[PDBj]
LigandBox: D02357
NIKKAJI: J76.430B
LinkDB
KCF data

ATOM        26
            1   C8y C    20.5978  -18.4180
            2   C8y C    20.5686  -17.0663
            3   C8y C    21.7339  -19.1056
            4   C8y C    19.3624  -19.1056
            5   C2y C    21.6871  -16.3904
            6   C8x C    19.3857  -16.3845
            7   C1x C    22.9284  -18.4414
            8   C8x C    21.7339  -20.4747
            9   N4y N    19.3624  -20.4747
            10  C8x C    18.2030  -18.4297
            11  C1y C    22.9284  -17.0780
            12  C2x C    21.6990  -15.0269
            13  C8x C    18.2030  -17.0663
            14  C1a C    18.3779  -21.4595
            15  N1y N    24.1169  -16.4078
            16  C1y C    22.9457  -14.3568
            17  C1x C    24.1286  -15.0443
            18  C1a C    25.2880  -17.0896
            19  C5a C    22.9398  -12.9817
            20  N1b N    24.1228  -12.3001
            21  O5a O    21.7571  -12.3001
            22  C1c C    25.2997  -12.9760
            23  C1b C    26.4824  -12.2944
            24  C1b C    25.2940  -14.3393
            25  C1a C    27.6653  -12.9703
            26  O1a O    26.4767  -15.0269
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 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1

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KEGG   DRUG: Methysergide maleate
Entry
D00681                      Drug                                   
Name
Methysergide maleate (USP);
Sansert (TN)
Formula
C21H27N3O2. C4H4O4
Exact mass
469.2213
Mol weight
469.53
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01483  5-HT1A-receptor agonist
 DG01964  Ergot alkaloid
  DG01982  Antimigraine, ergot alkaloid
Analgesic
 DG01484  5-HT1B-receptor agonist
 DG01485  5-HT1D-receptor agonist
 DG01518  5-HT1B/1D-receptor agonist
Remark
ATC code: N02CA04
Chemical structure group: DG00835
Efficacy
Antimigraine, Vasoconstrictor, Serotonin receptor agonist/antagonist
Comment
Ergot alkaloid
Target
HTR1A [HSA:3350] [KO:K04153]
HTR2 [HSA:3356 3357 3358] [KO:K04157]
HTR7 [HSA:3363] [KO:K04163]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04726  Serotonergic synapse
Interaction
Structure map
map07048  Antimigraines
map07211  Serotonin receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA04 Methysergide
      D00681  Methysergide maleate (USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00835  Methysergide
    D00681  Methysergide maleate
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00835  Methysergide
     D00681  Methysergide maleate
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00835  Methysergide
    D00681  Methysergide maleate
  DG01485  5-HT1D-receptor agonist
   DG00835  Methysergide
    D00681  Methysergide maleate
  DG01518  5-HT1B/1D-receptor agonist
   DG00835  Methysergide
    D00681  Methysergide maleate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Serotonin
    HTR1A
     D00681  Methysergide maleate (USP)
    HTR2
     D00681  Methysergide maleate (USP)
    HTR7
     D00681  Methysergide maleate (USP)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01483  5-HT1A-receptor agonist
   DG00835  Methysergide
  DG01964  Ergot alkaloid
   DG01982  Antimigraine, ergot alkaloid
    DG00835  Methysergide
 Analgesic
  DG01484  5-HT1B-receptor agonist
   DG00835  Methysergide
  DG01485  5-HT1D-receptor agonist
   DG00835  Methysergide
  DG01518  5-HT1B/1D-receptor agonist
   DG00835  Methysergide
Other DBs
CAS: 129-49-7
PubChem: 7847747
ChEBI: 6894
LigandBox: D00681
NIKKAJI: J439.159D
LinkDB
KCF data

ATOM        34
            1   C8y C    17.0483  -18.4347
            2   C8y C    17.0657  -17.0805
            3   C8y C    18.2332  -19.1234
            4   C8y C    15.8574  -19.1234
            5   C2y C    18.2564  -16.4034
            6   C8x C    15.8808  -16.3974
            7   C1x C    19.4298  -18.4580
            8   C8x C    18.2332  -20.4951
            9   N4y N    15.8574  -20.4951
            10  C8x C    14.6959  -18.4463
            11  C1y C    19.4298  -17.0921
            12  C2x C    18.2682  -15.0375
            13  C8x C    14.6959  -17.0805
            14  C1a C    14.8711  -21.4816
            15  N1y N    20.6205  -16.4208
            16  C1y C    19.4472  -14.3661
            17  C1x C    20.6322  -15.0549
            18  C1a C    21.7937  -17.1038
            19  C5a C    19.4413  -12.9886
            20  N1b N    20.6264  -12.3057
            21  O5a O    18.2564  -12.3057
            22  C1c C    21.8054  -12.9828
            23  C1b C    22.9903  -12.3000
            24  C1b C    21.7997  -14.3487
            25  C1a C    24.1753  -12.9771
            26  O1a O    22.9846  -15.0375
            27  C2b C    29.1076  -15.5279
            28  C2b C    27.4733  -15.5336
            29  C6a C    29.7905  -16.7011
            30  C6a C    26.8019  -16.7128
            31  O6a O    29.1134  -17.8744
            32  O6a O    31.1507  -16.7594
            33  O6a O    25.4360  -16.7128
            34  O6a O    27.4849  -17.8860
BOND        36
            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 2
            12    6  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1 #Up
            19   19  20 1
            20   19  21 2
            21   20  22 1
            22   22  23 1
            23   22  24 1 #Up
            24   23  25 1
            25   24  26 1
            26    7  11 1
            27    8   9 1
            28   10  13 2
            29   16  17 1
            30   27  28 2
            31   27  29 1
            32   28  30 1
            33   29  31 1
            34   29  32 2
            35   30  33 1
            36   30  34 2

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