KEGG   DRUG: D06068Help
Entry
D06068                      Drug                                   

Name
Temsirolimus (JAN/USAN/INN);
Torisel (TN)
Product
Formula
C56H87NO16
Exact mass
1029.6025
Mol weight
1030.2871
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antineoplastic [mTOR inhibitor] [DS:H00021]
Remark
Same as: 
Therapeutic category: 
ATC code: 
Target
mammalian target of rapamycin (mTOR) inhibitor [HSA:2475] [KO:K07203]
  Pathway
hsa04012  ErbB signaling pathway
hsa04150  mTOR signaling pathway
hsa05200  Pathways in cancer  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
Antineoplastics - agents from natural products
Antineoplastics - protein kinases inhibitors
Brite
Therapeutic category of drugs in Japan [BR:br08301]
 4  Agents affecting cellular function
  42  Antineoplastics
   429  Miscellaneous
    4291  Other Antitumors
     D06068  Temsirolimus (JAN/USAN/INN)
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XE Protein kinase inhibitors
     L01XE09 Temsirolimus
      D06068  Temsirolimus (JAN/USAN/INN)
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Serine/threonine protein kinases: Others
   PIKK family
    mammalian target of rapamycin (mTOR) [HSA:2475] [KO:K07203]
     Temsirolimus [ATC:L01XE09]
      D06068  Temsirolimus (JAN/USAN/INN)
Antineoplastics [BR:br08308]
 Molecularly targeted agents
  mTOR kinase inhibitor
   Temsirolimus [ATC:L01XE09]
    D06068  Temsirolimus (JAN/USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
162635-04-3
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        73
            1   N1y N    25.2563  -25.8222
            2   C1y C    26.4455  -25.1227
            3   C5a C    25.2563  -27.2213
            4   C1x C    23.9971  -25.1227
            5   C7a C    27.6347  -25.8222
            6   C1x C    26.4455  -23.7236
            7   C5a C    23.9971  -27.9209
            8   O5a O    26.4455  -27.9209
            9   C1x C    23.9971  -23.7236
            10  O7a O    28.8239  -25.1227
            11  O6a O    27.6347  -26.9415
            12  C1x C    25.2563  -22.9541
            13  C1z C    23.9971  -29.3199
            14  O5a O    22.8079  -27.1514
            15  C1c C    30.0831  -25.8222
            16  O2x O    25.1863  -30.0194
            17  C1y C    22.7379  -30.0194
            18  O1a O    23.7172  -30.7190
            19  C1c C    31.2724  -25.1227
            20  C1b C    30.0831  -27.2213
            21  C1y C    25.1863  -31.4186
            22  C1x C    22.7379  -31.3486
            23  C1a C    21.5487  -29.2499
            24  C1b C    32.5315  -25.8222
            25  C1a C    31.2724  -23.7236
            26  C5a C    31.2724  -27.9209
            27  C1b C    26.3755  -32.1181
            28  C1x C    23.9971  -32.1181
            29  C1y C    33.7208  -25.1227
            30  C1c C    31.2724  -29.3199
            31  O5a O    32.5315  -27.1514
            32  C1c C    26.3755  -33.5172
            33  C1x C    34.9100  -25.8222
            34  C1x C    33.7208  -23.7236
            35  C2b C    32.5315  -30.0194
            36  C1a C    30.0831  -30.0194
            37  C2c C    27.5647  -34.2167
            38  O2a O    25.1863  -34.2167
            39  C1y C    36.0992  -25.1227
            40  C1x C    34.9100  -23.0240
            41  C2c C    32.5315  -31.3486
            42  C2b C    27.5647  -35.6159
            43  C1a C    28.8239  -33.5172
            44  C1a C    25.1863  -35.6159
            45  C1y C    36.0992  -23.7236
            46  O2a O    37.3584  -25.8222
            47  C1c C    33.7208  -32.0481
            48  C1a C    31.2724  -32.0481
            49  C2b C    28.7540  -36.3154
            50  O7a O    37.3584  -22.9541
            51  C1c C    33.7208  -33.4472
            52  O1a O    34.9100  -31.3486
            53  C2b C    28.7540  -37.7144
            54  C5a C    34.9100  -34.1468
            55  O2a O    32.4616  -34.1468
            56  C2b C    30.0132  -38.4140
            57  C1c C    34.9100  -35.5459
            58  O5a O    36.0992  -33.4472
            59  C1a C    32.4616  -35.5459
            60  C2b C    31.2024  -37.7144
            61  C1b C    33.7208  -36.2454
            62  C1a C    36.0992  -36.2454
            63  C1c C    32.6015  -37.7144
            64  C1a C    32.9513  -39.0436
            65  C7a C    38.6070  -23.6341
            66  C1d C    39.8135  -22.8965
            67  C1a C    37.3584  -27.2222
            68  O6a O    38.6421  -25.0600
            69  C1b C    41.0531  -23.5713
            70  C1b C    39.7781  -21.4910
            71  C1a C    41.0228  -21.8771
            72  O1a O    42.2151  -22.8609
            73  O1a O    40.9597  -20.7684
BOND        76
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    7  14 2
            14   10  15 1
            15   13  16 1 #Down
            16   13  17 1
            17   13  18 1 #Up
            18   15  19 1
            19   15  20 1
            20   21  16 1 #Down
            21   17  22 1
            22   17  23 1 #Up
            23   19  24 1
            24   19  25 1 #Down
            25   20  26 1
            26   21  27 1
            27   21  28 1
            28   29  24 1 #Down
            29   26  30 1
            30   26  31 2
            31   27  32 1
            32   29  33 1
            33   29  34 1
            34   30  35 1
            35   30  36 1 #Up
            36   32  37 1
            37   32  38 1 #Up
            38   33  39 1
            39   34  40 1
            40   35  41 2
            41   37  42 2
            42   37  43 1
            43   38  44 1
            44   39  45 1
            45   39  46 1 #Down
            46   41  47 1
            47   41  48 1
            48   42  49 1
            49   45  50 1 #Up
            50   47  51 1
            51   47  52 1 #Up
            52   49  53 2
            53   51  54 1
            54   51  55 1 #Down
            55   53  56 1
            56   54  57 1
            57   54  58 2
            58   55  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 1 #Down
            62   60  63 1
            63   63  64 1 #Down
            64    9  12 1
            65   22  28 1
            66   40  45 1
            67   61  63 1
            68   50  65 1
            69   65  66 1
            70   46  67 1
            71   65  68 2
            72   66  69 1
            73   66  70 1
            74   66  71 1
            75   69  72 1
            76   70  73 1

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