KEGG   DRUG: Degarelix acetate
Entry
D08635                      Drug                                   
Name
Degarelix acetate (USAN);
Degarelix acetate hydrate
Formula
C82H103ClN18O16. (C2H4O2)n. xH2O
Structure
Simcomp
Remark
ATC code: L02BX02
Chemical structure group: DG00736
Product (DG00736): D09400<JP/US>
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
Comment
pituitary hormone-release inhibiting peptide
Treatment of prostate cancer
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02B HORMONE ANTAGONISTS AND RELATED AGENTS
    L02BX Other hormone antagonists and related agents
     L02BX02 Degarelix
      D08635  Degarelix acetate (USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D08635  Degarelix acetate (USAN)
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D08635
Other DBs
CAS: 934246-14-7
PubChem: 124490302
LigandBox: D08635
KCF data

ATOM        122
            1   C1c C     9.2400  -19.1800
            2   C5a C    10.5000  -18.4800
            3   N1b N    11.6900  -19.1800
            4   C1c C    12.8800  -18.4800
            5   C5a C    14.1400  -19.1800
            6   N1b N    15.3300  -18.4800
            7   C1c C    16.5200  -19.1800
            8   C5a C    17.7800  -18.4800
            9   N1b N    18.9700  -19.1800
            10  C1c C    20.1600  -18.4800
            11  C5a C    21.4200  -19.1800
            12  N1b N    22.6100  -18.4800
            13  C1c C    23.8000  -19.1800
            14  C5a C    25.0600  -18.4800
            15  N1b N    26.2500  -19.1800
            16  C1c C    27.4400  -18.4800
            17  C5a C    28.7000  -19.1800
            18  N1b N    29.8900  -18.4800
            19  C1c C    31.0800  -19.1800
            20  C5a C    32.3400  -18.4800
            21  N1b N    33.5300  -19.1800
            22  C1c C    34.7200  -18.4800
            23  C5a C    35.9100  -19.1800
            24  N1b N     8.0500  -18.4800
            25  O5a O    35.9100  -20.5800
            26  O5a O    32.3400  -17.0800
            27  O5a O    28.7000  -20.5800
            28  O5a O    25.0600  -17.0800
            29  O5a O    21.4200  -20.5800
            30  O5a O    17.7800  -17.0800
            31  O5a O    14.1400  -20.5800
            32  C1b C    34.7200  -17.0800
            33  C1b C    35.9100  -16.3800
            34  C1b C    35.9100  -14.9800
            35  C1b C    37.1700  -14.2800
            36  N1b N    37.1700  -12.8800
            37  O5a O    10.5000  -17.0800
            38  C5a C     6.8600  -19.1800
            39  C1a C     5.6700  -18.4800
            40  O5a O     6.8600  -20.5800
            41  C1b C    31.0800  -20.5800
            42  C1b C    27.4400  -17.0800
            43  C1b C    23.8000  -20.5800
            44  C1b C    12.8800  -17.0800
            45  C1b C    20.1600  -17.0800
            46  C1b C    16.5200  -20.5800
            47  C1c C    32.3400  -21.2800
            48  C1a C    33.5300  -20.5800
            49  C1a C    32.3400  -22.6800
            50  C8y C    28.7000  -16.3800
            51  C8x C    29.8900  -17.0800
            52  C8x C    31.0800  -16.3800
            53  C8y C    31.0800  -14.9800
            54  C8x C    29.8900  -14.2800
            55  C8x C    28.7000  -14.9800
            56  N1b N    32.3400  -14.2800
            57  C5a C    33.5300  -14.9800
            58  N1a N    34.7200  -14.2800
            59  O5a O    33.5300  -16.3800
            60  C8y C    25.0600  -21.2800
            61  C8x C    25.0600  -22.6800
            62  C8x C    26.2500  -23.3800
            63  C8y C    27.4400  -22.6800
            64  C8x C    27.4400  -21.2800
            65  C8x C    26.2500  -20.5800
            66  N1b N    28.7000  -23.4500
            67  C5a C    28.7000  -24.8500
            68  O5a O    27.4400  -25.5500
            69  C1y C    29.8900  -25.4800
            70  C1x C    29.8900  -26.9500
            71  C5x C    31.0800  -27.6500
            72  N1x N    32.3400  -26.9500
            73  C5x C    32.3400  -25.4800
            74  N1x N    31.0800  -24.7800
            75  O5x O    33.5300  -24.7800
            76  O5x O    31.0800  -29.0500
            77  O1a O    21.4200  -16.3800
            78  C8y C    17.7800  -21.2800
            79  C8x C    17.7800  -22.6800
            80  C8x C    18.9700  -23.3800
            81  C8x C    20.1600  -22.6800
            82  N5x N    20.1600  -21.2800
            83  C8x C    18.9700  -20.5800
            84  C8y C    14.1400  -16.3800
            85  C8x C    15.3300  -17.0800
            86  C8x C    16.5200  -16.3800
            87  C8y C    16.5200  -14.9800
            88  C8x C    15.3300  -14.2800
            89  C8x C    14.1400  -14.9800
            90  X   Cl   17.7800  -14.2800
            91  C1b C     9.2400  -20.5800
            92  C8y C    10.5000  -21.2800
            93  C8x C    10.5000  -22.6800
            94  C8y C    11.6900  -23.3800
            95  C8y C    12.8800  -22.6800
            96  C8x C    12.8800  -21.2800
            97  C8x C    11.6900  -20.5800
            98  C8x C    11.6900  -24.7800
            99  C8x C    12.8800  -25.4800
            100 C8x C    14.1400  -24.7800
            101 C8x C    14.1400  -23.3800
            102 C1c C    38.3600  -12.1800
            103 C1a C    38.3600  -10.7800
            104 C1a C    39.5500  -12.8800
            105 N1y N    37.1700  -18.4800
            106 C1y C    38.4300  -19.1100
            107 C1x C    39.3400  -18.0600
            108 C1x C    38.7100  -16.8700
            109 C1x C    37.3800  -17.1500
            110 C5a C    38.4300  -20.5100
            111 O5a O    37.2400  -21.2100
            112 N1b N    39.6200  -21.2100
            113 C1c C    40.8100  -20.5100
            114 C5a C    42.0000  -21.1400
            115 N1a N    43.1900  -20.4400
            116 C1a C    40.8100  -19.0400
            117 O5a O    42.0000  -22.5400
            118 C6a C    41.0900  -27.8600
            119 O6a O    42.2800  -28.5600
            120 C1a C    39.9000  -28.5600
            121 O6a O    41.0900  -26.4600
            122 O0  O    41.4400  -31.8500
BOND        127
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23    1  24 1
            24   23  25 2
            25   20  26 2
            26   17  27 2
            27   14  28 2
            28   11  29 2
            29    8  30 2
            30    5  31 2
            31   22  32 1 #Up
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36    2  37 2
            37   24  38 1
            38   38  39 1
            39   38  40 2
            40   19  41 1 #Down
            41   16  42 1 #Down
            42   13  43 1 #Down
            43    4  44 1 #Down
            44   10  45 1 #Up
            45    7  46 1 #Up
            46   41  47 1
            47   47  48 1
            48   47  49 1
            49   42  50 1
            50   50  51 2
            51   51  52 1
            52   52  53 2
            53   53  54 1
            54   54  55 2
            55   50  55 1
            56   53  56 1
            57   56  57 1
            58   57  58 1
            59   57  59 2
            60   43  60 1
            61   60  61 2
            62   61  62 1
            63   62  63 2
            64   63  64 1
            65   64  65 2
            66   60  65 1
            67   63  66 1
            68   66  67 1
            69   67  68 2
            70   69  67 1 #Up
            71   69  70 1
            72   70  71 1
            73   71  72 1
            74   72  73 1
            75   73  74 1
            76   69  74 1
            77   73  75 2
            78   71  76 2
            79   45  77 1
            80   46  78 1
            81   78  79 2
            82   79  80 1
            83   80  81 2
            84   81  82 1
            85   82  83 2
            86   78  83 1
            87   44  84 1
            88   84  85 2
            89   85  86 1
            90   86  87 2
            91   87  88 1
            92   88  89 2
            93   84  89 1
            94   87  90 1
            95    1  91 1 #Up
            96   91  92 1
            97   92  93 2
            98   93  94 1
            99   94  95 2
            100  95  96 1
            101  96  97 2
            102  92  97 1
            103  94  98 1
            104  98  99 2
            105  99 100 1
            106 100 101 2
            107  95 101 1
            108  36 102 1
            109 102 103 1
            110 102 104 1
            111  23 105 1
            112 105 106 1
            113 106 107 1
            114 107 108 1
            115 108 109 1
            116 105 109 1
            117 106 110 1 #Up
            118 110 111 2
            119 110 112 1
            120 112 113 1
            121 113 114 1
            122 114 115 1
            123 113 116 1 #Down
            124 114 117 2
            125 118 119 1
            126 118 120 1
            127 118 121 2
BRACKET     1    37.3100  -29.4000   37.3100  -25.4800
            1    44.1700  -25.4800   44.1700  -29.4000
            1  n
 ORIGINAL  1  118 119 120 121
 REPEAT    1
            2    39.2000  -32.6900   39.2000  -30.8000
            2    42.2800  -30.8000   42.2800  -32.6900
            2  x
 ORIGINAL  2  122
 REPEAT    2

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