KEGG   DRUG: Degarelix acetateHelp
Entry
D09400                      Drug                                   

Name
Degarelix acetate (JAN);
Firmagon (TN)
Product
Formula
C82H103ClN18O16. (C2H4O2)x
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Therapeutic category: 2499
ATC code: L02BX02
Chemical structure group: DG00736
Product (DG00736): D09400<JP/US>
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
  Disease
Prostate cancer [DS:H00024]
Target
GNRHR [HSA:2798] [KO:K04280]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04912  GnRH signaling pathway
Interaction
Drug interaction
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
      D09400  Degarelix acetate (JAN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Degarelix
   D09400  Degarelix acetate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   249  Miscellaneous
    2499  Others
     D09400  Degarelix acetate (JAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D09400  Degarelix acetate (JAN) <JP/US>
Antineoplastics [br08340.html]
 D09400
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09400
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D09400
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09400
BRITE hierarchy
Other DBs
CAS: 934016-19-0
PubChem: 96026080
ChEMBL: CHEMBL2028987
LigandBox: D09400
LinkDB All DBs
KCF data Show

ATOM        121
            1   C1c C     9.0300  -19.1800
            2   C5a C    10.2900  -18.4800
            3   N1b N    11.4800  -19.1800
            4   C1c C    12.6700  -18.4800
            5   C5a C    13.9300  -19.1800
            6   N1b N    15.1200  -18.4800
            7   C1c C    16.3100  -19.1800
            8   C5a C    17.5700  -18.4800
            9   N1b N    18.7600  -19.1800
            10  C1c C    19.9500  -18.4800
            11  C5a C    21.2100  -19.1800
            12  N1b N    22.4000  -18.4800
            13  C1c C    23.5900  -19.1800
            14  C5a C    24.8500  -18.4800
            15  N1b N    26.0400  -19.1800
            16  C1c C    27.2300  -18.4800
            17  C5a C    28.4900  -19.1800
            18  N1b N    29.6800  -18.4800
            19  C1c C    30.8700  -19.1800
            20  C5a C    32.1300  -18.4800
            21  N1b N    33.3200  -19.1800
            22  C1c C    34.5100  -18.4800
            23  C5a C    35.7000  -19.1800
            24  N1b N     7.8400  -18.4800
            25  O5a O    35.7000  -20.5800
            26  O5a O    32.1300  -17.0800
            27  O5a O    28.4900  -20.5800
            28  O5a O    24.8500  -17.0800
            29  O5a O    21.2100  -20.5800
            30  O5a O    17.5700  -17.0800
            31  O5a O    13.9300  -20.5800
            32  C1b C    34.5100  -17.0800
            33  C1b C    35.7000  -16.3800
            34  C1b C    35.7000  -14.9800
            35  C1b C    36.9600  -14.2800
            36  N1b N    36.9600  -12.8800
            37  O5a O    10.2900  -17.0800
            38  C5a C     6.6500  -19.1800
            39  C1a C     5.4600  -18.4800
            40  O5a O     6.6500  -20.5800
            41  C1b C    30.8700  -20.5800
            42  C1b C    27.2300  -17.0800
            43  C1b C    23.5900  -20.5800
            44  C1b C    12.6700  -17.0800
            45  C1b C    19.9500  -17.0800
            46  C1b C    16.3100  -20.5800
            47  C1c C    32.1300  -21.2800
            48  C1a C    33.3200  -20.5800
            49  C1a C    32.1300  -22.6800
            50  C8y C    28.4900  -16.3800
            51  C8x C    29.6800  -17.0800
            52  C8x C    30.8700  -16.3800
            53  C8y C    30.8700  -14.9800
            54  C8x C    29.6800  -14.2800
            55  C8x C    28.4900  -14.9800
            56  N1b N    32.1300  -14.2800
            57  C5a C    33.3200  -14.9800
            58  N1a N    34.5100  -14.2800
            59  O5a O    33.3200  -16.3800
            60  C8y C    24.8500  -21.2800
            61  C8x C    24.8500  -22.6800
            62  C8x C    26.0400  -23.3800
            63  C8y C    27.2300  -22.6800
            64  C8x C    27.2300  -21.2800
            65  C8x C    26.0400  -20.5800
            66  N1b N    28.4900  -23.4500
            67  C5a C    28.4900  -24.8500
            68  O5a O    27.2300  -25.5500
            69  C1y C    29.6800  -25.4800
            70  C1x C    29.6800  -26.9500
            71  C5x C    30.8700  -27.6500
            72  N1x N    32.1300  -26.9500
            73  C5x C    32.1300  -25.4800
            74  N1x N    30.8700  -24.7800
            75  O5x O    33.3200  -24.7800
            76  O5x O    30.8700  -29.0500
            77  O1a O    21.2100  -16.3800
            78  C8y C    17.5700  -21.2800
            79  C8x C    17.5700  -22.6800
            80  C8x C    18.7600  -23.3800
            81  C8x C    19.9500  -22.6800
            82  N5x N    19.9500  -21.2800
            83  C8x C    18.7600  -20.5800
            84  C8y C    13.9300  -16.3800
            85  C8x C    15.1200  -17.0800
            86  C8x C    16.3100  -16.3800
            87  C8y C    16.3100  -14.9800
            88  C8x C    15.1200  -14.2800
            89  C8x C    13.9300  -14.9800
            90  X   Cl   17.5700  -14.2800
            91  C1b C     9.0300  -20.5800
            92  C8y C    10.2900  -21.2800
            93  C8x C    10.2900  -22.6800
            94  C8y C    11.4800  -23.3800
            95  C8y C    12.6700  -22.6800
            96  C8x C    12.6700  -21.2800
            97  C8x C    11.4800  -20.5800
            98  C8x C    11.4800  -24.7800
            99  C8x C    12.6700  -25.4800
            100 C8x C    13.9300  -24.7800
            101 C8x C    13.9300  -23.3800
            102 C1c C    38.1500  -12.1800
            103 C1a C    38.1500  -10.7800
            104 C1a C    39.3400  -12.8800
            105 N1y N    36.9600  -18.4800
            106 C1y C    38.2200  -19.1100
            107 C1x C    39.1300  -18.0600
            108 C1x C    38.5000  -16.8700
            109 C1x C    37.1700  -17.1500
            110 C5a C    38.2200  -20.5100
            111 O5a O    37.0300  -21.2100
            112 N1b N    39.4100  -21.2100
            113 C1c C    40.6000  -20.5100
            114 C5a C    41.7900  -21.1400
            115 N1a N    42.9800  -20.4400
            116 C1a C    40.6000  -19.0400
            117 O5a O    41.7900  -22.5400
            118 C6a C    40.8800  -27.8600
            119 O6a O    42.0924  -28.5600
            120 C1a C    39.6676  -28.5600
            121 O6a O    40.8800  -26.4600
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    37.1000  -29.4000   37.1000  -25.4800
            1    43.9600  -25.4800   43.9600  -29.4000
            1  x
 ORIGINAL  1  118 119 120 121
 REPEAT    1

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