KEGG   DRUG: DegarelixHelp
Entry
D08901                      Drug                                   

Name
Degarelix (INN/USAN)
Formula
C82H103ClN18O16
Exact mass
1630.7488
Mol weight
1632.2592
Structure
Mol fileKCF fileDB search
Simcomp 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
      D08901  Degarelix (INN/USAN)
USP drug classification [BR:br08302]
 Hormonal Agents, Suppressant (Pituitary)
  Degarelix
   D08901  Degarelix (INN/USAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D08901  Degarelix (INN/USAN)
BRITE hierarchy
Other DBs
CAS: 214766-78-6
PubChem: 96025584
ChEMBL: CHEMBL415606
LigandBox: D08901
NIKKAJI: J1.951.873F
LinkDB All DBs
KCF data Show

ATOM        117
            1   C1c C    12.1210  -17.5933
            2   C5a C    13.3354  -16.8922
            3   N1b N    14.5499  -17.5933
            4   C1c C    15.7643  -16.8922
            5   C5a C    16.9787  -17.5933
            6   N1b N    18.1932  -16.8922
            7   C1c C    19.4076  -17.5933
            8   C5a C    20.6220  -16.8922
            9   N1b N    21.8365  -17.5933
            10  C1c C    23.0509  -16.8922
            11  C5a C    24.2655  -17.5933
            12  N1b N    25.4799  -16.8922
            13  C1c C    26.6942  -17.5933
            14  C5a C    27.9087  -16.8922
            15  N1b N    29.1231  -17.5933
            16  C1c C    30.3375  -16.8922
            17  C5a C    31.5520  -17.5933
            18  N1b N    32.7664  -16.8922
            19  C1c C    33.9808  -17.5933
            20  C5a C    35.1953  -16.8922
            21  N1b N    36.4096  -17.5933
            22  C1c C    37.5953  -16.8922
            23  C5a C    38.8098  -17.5933
            24  N1b N    10.9066  -16.8922
            25  O5a O    38.7731  -18.9942
            26  O5a O    35.1953  -15.4900
            27  O5a O    31.5520  -18.9956
            28  O5a O    27.9087  -15.4900
            29  O5a O    24.2655  -18.9955
            30  O5a O    20.6220  -15.4901
            31  O5a O    16.9787  -18.9955
            32  C1b C    37.5880  -15.4901
            33  C1b C    38.7893  -14.7922
            34  C1b C    38.7932  -13.3899
            35  C1b C    40.0096  -12.6922
            36  N1b N    40.0135  -11.2899
            37  O5a O    13.3354  -15.4902
            38  C5a C     9.7091  -17.5837
            39  C1a C     8.5198  -16.8972
            40  O5a O     9.7090  -18.9953
            41  C1b C    33.9808  -18.9955
            42  C1b C    30.3375  -15.4901
            43  C1b C    26.6942  -18.9956
            44  C1b C    15.7643  -15.4900
            45  C1b C    23.0509  -15.4900
            46  C1b C    19.4076  -18.9956
            47  C1c C    35.1952  -19.6967
            48  C1a C    36.4048  -18.9982
            49  C1a C    35.1952  -21.0991
            50  C8y C    31.5519  -14.7889
            51  C8x C    32.7596  -15.4861
            52  C8x C    33.9741  -14.7849
            53  C8y C    33.9741  -13.3827
            54  C8x C    32.7664  -12.6855
            55  C8x C    31.5519  -13.3866
            56  N1b N    35.2039  -12.6724
            57  C5a C    36.4126  -13.3701
            58  N1a N    37.5961  -12.6868
            59  O5a O    36.4131  -14.7884
            60  C8y C    27.9086  -19.6968
            61  C8x C    27.9086  -21.0991
            62  C8x C    29.1231  -21.8002
            63  C8y C    30.3375  -21.0991
            64  C8x C    30.3375  -19.6968
            65  C8x C    29.1231  -18.9956
            66  N1b N    31.5620  -21.8060
            67  C5a C    31.5620  -23.2085
            68  O5a O    30.3360  -23.9166
            69  C1y C    32.7597  -23.8999
            70  C1x C    32.7597  -25.3059
            71  C5x C    33.9742  -26.0070
            72  N1x N    35.1886  -25.3058
            73  C5x C    35.1885  -23.8998
            74  N1x N    33.9741  -23.1987
            75  O5x O    36.4015  -23.1995
            76  O5x O    33.9743  -27.4094
            77  O1a O    24.2654  -14.7888
            78  C8y C    20.6220  -19.6968
            79  C8x C    20.6220  -21.0990
            80  C8x C    21.8365  -21.8001
            81  C8x C    23.0509  -21.0990
            82  N5x N    23.0509  -19.6968
            83  C8x C    21.8365  -18.9956
            84  C8y C    16.9787  -14.7888
            85  C8x C    18.1783  -15.4814
            86  C8x C    19.3928  -14.7803
            87  C8y C    19.3929  -13.3780
            88  C8x C    18.1934  -12.6855
            89  C8x C    16.9789  -13.3865
            90  X   Cl   20.6186  -12.6703
            91  C1b C    12.1210  -18.9956
            92  C8y C    13.3354  -19.6968
            93  C8x C    13.3354  -21.0989
            94  C8y C    14.5499  -21.8000
            95  C8y C    15.7643  -21.0989
            96  C8x C    15.7643  -19.6968
            97  C8x C    14.5499  -18.9956
            98  C8x C    14.5499  -23.2025
            99  C8x C    15.7643  -23.9036
            100 C8x C    16.9787  -23.2025
            101 C8x C    16.9787  -21.8000
            102 C1c C    41.2445  -10.5837
            103 C1a C    41.2445   -9.1813
            104 C1a C    42.4400  -11.2764
            105 N1y N    40.0537  -16.8966
            106 C1y C    41.3059  -17.4737
            107 C1x C    42.2419  -16.4611
            108 C1x C    41.5681  -15.2581
            109 C1x C    40.2156  -15.5272
            110 C5a C    41.3059  -18.8761
            111 O5a O    40.0892  -19.5786
            112 N1b N    42.5013  -19.5660
            113 C1c C    43.7058  -18.8702
            114 C5a C    44.8918  -19.5547
            115 N1a N    46.0866  -18.8645
            116 C1a C    43.7058  -17.4545
            117 O5a O    44.8922  -20.9600
BOND        124
            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

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