KEGG   DRUG: D10117Help
Entry
D10117                      Drug                                   

Name
Epelsiban (USAN)
Formula
C30H38N4O4
Exact mass
518.2893
Mol weight
518.6471
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocin antagonist for the treatment of premature ejaculation
Remark
Drug group: 
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
      D10117  Epelsiban (USAN)
BRITE hierarchy
Other DBs
CAS: 
872599-83-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        38
            1   N1y N    23.3100  -21.2100
            2   C1x C    23.3100  -22.6100
            3   C1x C    24.5224  -23.3100
            4   O2x O    25.7349  -22.6100
            5   C1x C    25.7349  -21.2100
            6   C1x C    24.5224  -20.5100
            7   C5a C    22.0976  -20.5100
            8   C1c C    20.9021  -21.2004
            9   O5a O    22.0975  -19.1102
            10  N1y N    19.7147  -20.5149
            11  C8y C    20.9020  -22.8897
            12  C5x C    18.5235  -21.2029
            13  C1y C    17.3340  -20.5162
            14  O5x O    18.5235  -22.6097
            15  C1y C    19.7145  -19.1102
            16  C1y C    16.1439  -21.2035
            17  N1x N    17.3338  -19.1102
            18  C5x C    18.5658  -18.3986
            19  O5x O    18.5170  -17.0105
            20  C1c C    20.4145  -17.8978
            21  C1b C    21.8398  -17.8974
            22  C1a C    22.5298  -16.7017
            23  C1a C    20.4145  -16.4978
            24  C8y C    19.7106  -23.5778
            25  N5x N    19.7107  -24.9778
            26  C8y C    20.9232  -25.6776
            27  C8x C    22.1147  -24.9896
            28  C8x C    22.1145  -23.5896
            29  C1a C    18.3106  -23.5778
            30  C1a C    20.9233  -27.0900
            31  C1x C    14.8891  -20.6450
            32  C8y C    13.9701  -21.6658
            33  C8y C    14.6569  -22.8552
            34  C1x C    16.0004  -22.5695
            35  C8x C    12.5701  -21.6659
            36  C8x C    11.8702  -22.8783
            37  C8x C    12.5570  -24.0678
            38  C8x C    13.9570  -24.0677
BOND        42
            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

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