KEGG   DRUG: TacrolimusHelp
Entry
D08556                      Drug                                   

Name
Tacrolimus (INN);
Prograf (TN)
Product
Formula
C44H69NO12
Exact mass
803.482
Mol weight
804.0182
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 Ska  1 Mtk  2 Mtk  3 Man  4 Pyd  5 Mte  6 Mte  7 Mak  8 Mae
9 Mtn  10 Man  11 Pip
  Type
PKNRP
Source
Streptomyces tsukubaensis [TAX:83656]
Class
Cyp substrate
 DG01633  CYP3A4 substrate
Remark
Same as: 
ATC code: 
Chemical group: 
Activity
Antiallergic, Immunosuppressant, Calcineurin inhibitor
Comment
Tacrolimus and FK506 binding protein (FKBP12/12.6) [HSA:2280 2281] [KO:K09568] inhibit calcineurin.
Target
  Pathway
T cell receptor signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
Immunosuppressive agents
Antirheumatics - DMARDs and biological agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D11 OTHER DERMATOLOGICAL PREPARATIONS
   D11A OTHER DERMATOLOGICAL PREPARATIONS
    D11AH Agents for dermatitis, excluding corticosteroids
     D11AH01 Tacrolimus
      D08556  Tacrolimus (INN)
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AD Calcineurin inhibitors
     L04AD02 Tacrolimus
      D08556  Tacrolimus (INN)
USP drug classification [BR:br08302]
 Dermatological Agents
  Tacrolimus
   D08556  Tacrolimus (INN)
 Immunological Agents
  Immune Suppressants
   Tacrolimus
    D08556  Tacrolimus (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   calcineurin
    Tacrolimus
     D08556  Tacrolimus (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Tacrolimus
    D08556  Tacrolimus (INN)
 CYP substrates
  CYP3A4
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A5
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A7
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A
   Tacrolimus
    D08556  Tacrolimus (INN)
 Transporter inhibitors
  ABCB1
   Tacrolimus
    D08556  Tacrolimus (INN)
BRITE hierarchy
Other DBs
CAS: 
104987-11-3
PubChem: 
DrugBank: 
PDB-CCD: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        57
            1   C2c C    22.4000  -12.4600
            2   C2b C    22.4000  -11.0600
            3   C1y C    21.2100  -10.2900
            4   C1x C    21.2100   -8.8900
            5   C1x C    19.9500   -8.1900
            6   C1y C    18.7600   -8.8900
            7   C1y C    18.7600  -10.2900
            8   C1x C    19.9500  -11.0600
            9   O2a O    17.5700  -11.0600
            10  O1a O    17.5700   -8.1900
            11  C1a C    16.3800  -10.2900
            12  C1c C    23.5900  -13.1600
            13  C1a C    21.2100  -13.1600
            14  C1c C    24.7800  -12.4600
            15  C1c C    25.9700  -13.1600
            16  C1b C    25.9700  -14.5600
            17  C5a C    27.3000  -15.1200
            18  C1c C    27.9300  -16.4500
            19  C2b C    27.2300  -17.7100
            20  C2c C    25.9700  -18.4100
            21  C1a C    24.7800  -17.7100
            22  C1b C    25.9700  -19.8100
            23  C1c C    24.7800  -20.5100
            24  C1a C    23.5900  -19.8100
            25  C1b C    25.4800  -21.7000
            26  C1c C    24.5000  -22.7500
            27  C1y C    23.1700  -22.4000
            28  C1y C    22.1900  -23.3800
            29  C1x C    20.8600  -23.0300
            30  C1y C    20.5100  -21.7000
            31  C1z C    21.4900  -20.7200
            32  O2x O    22.8200  -21.0700
            33  O2a O    22.5400  -24.7100
            34  O2a O    24.8500  -24.0800
            35  C1a C    26.1800  -24.5000
            36  C1a C    21.5600  -25.6900
            37  O1a O    22.6800  -20.0900
            38  C5a C    20.7900  -19.5300
            39  C5a C    21.4900  -18.2700
            40  N1y N    20.7900  -17.0800
            41  C1x C    19.3900  -17.0800
            42  C1y C    21.4900  -15.8900
            43  C1x C    20.7900  -14.6300
            44  C1x C    19.3900  -14.6300
            45  C1x C    18.6900  -15.8200
            46  O5a O    22.8900  -18.2700
            47  O5a O    19.3900  -19.5300
            48  C1a C    19.1100  -21.3500
            49  C7a C    22.8900  -15.8900
            50  O6a O    23.5900  -17.0800
            51  O7a O    23.5900  -14.6300
            52  C1a C    24.7800  -11.0600
            53  O1a O    27.1600  -12.4600
            54  O5a O    28.3500  -14.3500
            55  C1b C    29.3300  -16.4500
            56  C2b C    30.1000  -15.3300
            57  C2a C    31.4300  -15.2600
BOND        60
            1     1   2 2
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     7   9 1 #Up
            10    6  10 1 #Down
            11    9  11 1
            12    1  12 1
            13    1  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   23  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   31  32 1
            33   32  27 1
            34   28  33 1 #Up
            35   26  34 1 #Down
            36   34  35 1
            37   33  36 1
            38   31  37 1 #Up
            39   31  38 1
            40   38  39 1
            41   41  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   39  40 1
            48   39  46 2
            49   38  47 2
            50   30  48 1 #Up
            51   42  49 1
            52   49  50 2
            53   49  51 1
            54   12  51 1 #Down
            55   14  52 1 #Down
            56   15  53 1 #Up
            57   17  54 2
            58   18  55 1 #Down
            59   55  56 1
            60   56  57 2

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