KEGG   DRUG: D10118Help
Entry
D10118                      Drug                                   

Name
Epelsiban besylate (USAN)
Formula
C30H38N4O4. C6H6O3S
Exact mass
676.2931
Mol weight
676.8222
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocin antagonist for the treatment of premature ejaculation
Target
oxytocin receptor antagonist [HSA:5021] [KO:K04229]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Oxytocin
    oxytocin receptor
     Epelsiban
      D10118  Epelsiban besylate (USAN)
BRITE hierarchy
Other DBs
CAS: 
1159097-48-9
PubChem: 
LigandBox: 
KCF data Show

ATOM        48
            1   N1y N    16.8700  -20.1600
            2   C1x C    16.8700  -21.5600
            3   C1x C    18.1300  -22.2600
            4   O2x O    19.3200  -21.5600
            5   C1x C    19.3200  -20.1600
            6   C1x C    18.1300  -19.4600
            7   C5a C    15.6800  -19.4600
            8   C1c C    14.4900  -20.1600
            9   O5a O    15.6800  -18.0600
            10  N1y N    13.3000  -19.4600
            11  C8y C    14.4900  -21.8400
            12  C5x C    12.1100  -20.1600
            13  C1y C    10.9200  -19.4600
            14  O5x O    12.1100  -21.5600
            15  C1y C    13.3000  -18.0600
            16  C1y C     9.7300  -20.1600
            17  N1x N    10.9200  -18.0600
            18  C5x C    12.1100  -17.3600
            19  O5x O    12.1100  -15.9600
            20  C1c C    14.0000  -16.8700
            21  C1b C    15.4000  -16.8700
            22  C1a C    16.1000  -15.6800
            23  C1a C    14.0000  -15.4700
            24  C8y C    13.3000  -22.5400
            25  N5x N    13.3000  -23.9400
            26  C8y C    14.4900  -24.6400
            27  C8x C    15.6800  -23.9400
            28  C8x C    15.6800  -22.5400
            29  C1a C    11.9000  -22.5400
            30  C1a C    14.4900  -26.0400
            31  C1x C     8.4700  -19.6000
            32  C8y C     7.5600  -20.6500
            33  C8y C     8.2600  -21.8400
            34  C1x C     9.5900  -21.5600
            35  C8x C     6.1600  -20.6500
            36  C8x C     5.4600  -21.8400
            37  C8x C     6.1600  -23.0300
            38  C8x C     7.5600  -23.0300
            39  C8x C    21.2100  -21.6300
            40  C8x C    21.2100  -23.0300
            41  C8x C    22.4224  -23.7300
            42  C8x C    23.6349  -23.0300
            43  C8x C    23.6349  -21.6300
            44  C8y C    22.4224  -20.9300
            45  S4a S    22.4224  -19.5302
            46  O1d O    23.8224  -19.5302
            47  O1d O    21.0224  -19.5302
            48  O1d O    22.4224  -18.1302
BOND        52
            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     1   7 1
            8     7   8 1
            9     7   9 2
            10    8  10 1
            11    8  11 1 #Up
            12   10  12 1
            13   12  13 1
            14   12  14 2
            15   10  15 1
            16   13  16 1 #Up
            17   13  17 1
            18   17  18 1
            19   15  18 1
            20   18  19 2
            21   15  20 1
            22   20  21 1
            23   21  22 1
            24   20  23 1 #Up
            25   11  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   11  28 1
            31   24  29 1
            32   26  30 1
            33   16  31 1
            34   31  32 1
            35   32  33 1
            36   33  34 1
            37   16  34 1
            38   32  35 2
            39   35  36 1
            40   36  37 2
            41   37  38 1
            42   33  38 2
            43   39  40 2
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   39  44 1
            49   44  45 1
            50   45  46 2
            51   45  47 2
            52   45  48 1

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