KEGG   DRUG: AbarelixHelp
Entry
D02738                      Drug                                   

Name
Abarelix (USAN/INN);
Plenaxis (TN)
Formula
C72H95ClN14O14
Exact mass
1414.6841
Mol weight
1416.0631
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: L02BX01
Efficacy
Antineoplastic, Gonadotropin-releasing hormone receptor antagonist
Comment
pituitary hormone-release inhibiting peptide
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
     L02BX01 Abarelix
      D02738  Abarelix (USAN/INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Gonadotropin-releasing hormone
    GNRHR
     D02738  Abarelix (USAN/INN)
New drug approvals in the USA [br08319.html]
 New Molecular Entity and New Therapeutic Biological Product Approvals
  D02738
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02738
BRITE hierarchy
Other DBs
CAS: 183552-38-7
PubChem: 17396902
ChEBI: 337298
ChEMBL: CHEMBL1252
DrugBank: DB00106
LigandBox: D02738
NIKKAJI: J1.401.931F
LinkDB All DBs
KCF data Show

ATOM        101
            1   C8x C    25.5370  -18.8199
            2   C8x C    24.3524  -20.9801
            3   C8x C    25.5370  -21.6770
            4   C8x C    26.7914  -20.9801
            5   N5x N    26.7914  -19.5167
            6   C8y C    11.3211  -18.8199
            7   C8y C    11.3211  -17.4261
            8   C8x C    10.1365  -16.7293
            9   C8x C     8.8821  -17.4261
            10  C8x C     8.8821  -18.8199
            11  C8x C    10.1365  -19.5167
            12  C8x C    12.5058  -19.5167
            13  C8x C    13.7601  -18.8199
            14  C8y C    13.7601  -17.4261
            15  C8x C    12.5058  -16.7293
            16  C1b C    14.7357  -16.7293
            17  C1c C    15.9901  -17.4261
            18  N1b N    18.3594  -17.4261
            19  C5a C    17.1747  -16.7293
            20  O5a O    17.1747  -15.3356
            21  C1c C    19.5441  -16.7293
            22  C5a C    20.7984  -17.4261
            23  N1b N    21.9831  -16.7293
            24  C1c C    23.1677  -17.4261
            25  C5a C    24.4221  -16.7293
            26  N1b N    25.6067  -17.4261
            27  C1c C    26.7217  -16.7293
            28  C5a C    27.9760  -17.4261
            29  N1c N    29.1607  -16.7293
            30  C1c C    30.3453  -17.4261
            31  C5a C    31.5997  -16.7293
            32  C1b C    19.5441  -15.3356
            33  O5a O    20.7984  -18.8199
            34  C1b C    23.1677  -18.8199
            35  C1b C    26.7217  -15.3356
            36  O5a O    24.4221  -15.3356
            37  O5a O    27.9760  -18.8199
            38  C1a C    29.1607  -15.3356
            39  O5a O    31.5997  -15.3356
            40  N1b N    32.7843  -17.4261
            41  N1b N    36.4081  -16.7293
            42  C1c C    33.9690  -16.7293
            43  C5a C    35.1537  -17.4261
            44  N1a N    36.4081  -15.3356
            45  C5a C    35.1537  -14.6387
            46  C1b C    33.9690  -15.3356
            47  O5a O    35.1537  -13.2450
            48  O5a O    35.1537  -18.8199
            49  C1c C    37.6624  -17.4261
            50  C5a C    38.8471  -16.7293
            51  N1b N    40.0318  -17.4261
            52  C1c C    41.2861  -16.7293
            53  C5a C    42.4708  -17.4261
            54  C1b C    37.7321  -18.8199
            55  O5a O    38.8471  -15.3356
            56  C1b C    30.3453  -18.8199
            57  C1b C    41.2861  -14.7084
            58  O5a O    42.4708  -18.8199
            59  C1b C    42.4708  -14.0115
            60  C1b C    43.7251  -14.7084
            61  C1b C    44.9098  -14.0115
            62  N1b N    44.9098  -12.6178
            63  C1c C    44.9098  -11.2241
            64  C1a C    46.0944  -10.5273
            65  C1a C    43.7251  -10.5273
            66  N1b N    15.9901  -18.8199
            67  C5a C    17.1747  -19.5167
            68  C1a C    18.3594  -18.8199
            69  O5a O    17.1747  -20.9104
            70  C1y C    44.8401  -17.4261
            71  C1x C    45.5369  -15.2659
            72  C1x C    44.1432  -15.2659
            73  N1y N    43.7251  -16.5899
            74  C1x C    45.9550  -16.5899
            75  C5a C    44.8401  -18.7502
            76  O5a O    43.8645  -19.7258
            77  C8y C    20.7287  -14.6387
            78  C8x C    21.9831  -15.2659
            79  C8x C    23.1677  -14.4993
            80  C8y C    23.1680  -13.1753
            81  C8x C    21.9137  -12.4785
            82  C8x C    20.7290  -13.2450
            83  X   Cl   24.3527  -12.4088
            84  C8y C    24.3524  -19.5167
            85  O1a O    27.9063  -14.6387
            86  C8y C    31.5300  -19.5167
            87  C8x C    32.7843  -18.8199
            88  C8x C    31.4682  -20.9165
            89  C8x C    32.7363  -21.6286
            90  C8y C    33.9405  -20.9663
            91  C8x C    33.9824  -19.5319
            92  O1a O    35.1329  -21.6880
            93  C1c C    38.9724  -19.4556
            94  C1a C    40.1431  -18.6993
            95  C1a C    38.9724  -20.8493
            96  C1a C    45.5714  -21.4327
            97  C1c C    46.5470  -20.4571
            98  N1b N    46.1863  -19.1108
            99  N1a N    48.2540  -22.1641
            100 C5a C    47.8932  -20.8178
            101 O5a O    48.8787  -19.8323
BOND        106
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     1   5 1
            5     6   7 2
            6     7   8 1
            7     8   9 2
            8     9  10 1
            9    10  11 2
            10    6  11 1
            11    6  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15    7  15 1
            16   14  16 1
            17   16  17 1
            18   18  19 1
            19   17  19 1
            20   19  20 2
            21   18  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   21  32 1 #Down
            33   22  33 2
            34   24  34 1 #Up
            35   27  35 1 #Up
            36   25  36 2
            37   28  37 2
            38   29  38 1
            39   31  39 2
            40   31  40 1
            41   42  43 1
            42   43  41 1
            43   44  45 1
            44   45  46 1
            45   45  47 2
            46   43  48 2
            47   42  46 1 #Down
            48   40  42 1
            49   49  50 1
            50   50  51 1
            51   51  52 1
            52   52  53 1
            53   41  49 1
            54   49  54 1 #Down
            55   50  55 2
            56   30  56 1 #Down
            57   52  57 1 #Up
            58   53  58 2
            59   57  59 1
            60   59  60 1
            61   60  61 1
            62   61  62 1
            63   62  63 1
            64   63  64 1
            65   63  65 1
            66   66  67 1
            67   67  68 1
            68   67  69 2
            69   17  66 1 #Down
            70   71  72 1
            71   72  73 1
            72   73  70 1
            73   70  74 1
            74   71  74 1
            75   53  73 1
            76   75  76 2
            77   70  75 1 #Up
            78   77  32 1
            79   78  79 2
            80   79  80 1
            81   80  81 2
            82   81  82 1
            83   82  77 2
            84   80  83 1
            85   77  78 1
            86   34  84 1
            87    2  84 1
            88   84   1 2
            89   35  85 1
            90   56  86 1
            91   88  89 2
            92   89  90 1
            93   90  91 2
            94   91  87 1
            95   86  88 1
            96   86  87 2
            97   90  92 1
            98   54  93 1
            99   93  94 1
            100  93  95 1
            101  97  98 1
            102  75  98 1
            103  99 100 1
            104  97 100 1
            105  97  96 1 #Up
            106 100 101 2

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