KEGG   DRUG: Encequidar mesylate
Entry
D11783                      Drug                                   

Name
Encequidar mesylate (USAN);
Encequidar mesylate monohydrate
Formula
C38H36N6O7. CH4SO3. H2O
Exact mass
802.2632
Mol weight
802.8494
Structure
Remark
Chemical structure group: DG03103
Efficacy
Antineoplastic, P-Glycoprotein inhibitor
Comment
Cancer multidrug resistance modulator that facilitates oral absorption of chemotherapies
Target
ABCB1 (CD243) [HSA:5243] [KO:K05658]
  Pathway
hsa02010  ABC transporters
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   ATPase
    ABCB1 (CD243)
     D11783  Encequidar mesylate (USAN)
Other DBs
CAS: 2097125-58-9
PubChem: 405226649
KCF data

ATOM        57
            1   C8y C     8.6278  -11.2849
            2   C8y C     8.6278  -12.6864
            3   C8x C     9.8891  -13.3871
            4   C8y C    11.0804  -12.6864
            5   C8y C    11.0804  -11.2849
            6   C8x C     9.8891  -10.5842
            7   C1x C    12.2716  -13.3871
            8   N1y N    13.5329  -12.6864
            9   C1x C    13.5329  -11.2849
            10  C1x C    12.2716  -10.5842
            11  O2a O     7.4366  -10.5842
            12  C1a C     6.2454  -11.2849
            13  O2a O     7.4366  -13.3871
            14  C1a C     6.2454  -12.6864
            15  C1b C    14.7242  -13.3871
            16  C1b C    15.9154  -12.6864
            17  C8y C    17.1066  -13.3871
            18  C8x C    17.1066  -14.7886
            19  C8x C    18.2979  -15.4893
            20  C8y C    19.4891  -14.7886
            21  C8x C    19.4891  -13.3871
            22  C8x C    18.2979  -12.6864
            23  N4y N    20.7504  -15.4893
            24  N5x N    21.1709  -16.8207
            25  C8y C    22.5723  -16.8207
            26  N5x N    22.9928  -15.4893
            27  N5x N    21.8716  -14.6484
            28  C8y C    23.7636  -17.5214
            29  C8x C    23.7636  -18.9229
            30  C8y C    24.9548  -19.6236
            31  C8y C    26.2161  -18.9229
            32  C8x C    26.2161  -17.5214
            33  C8y C    24.9548  -16.8207
            34  O2a O    27.3373  -19.6236
            35  N1b N    24.9548  -15.4192
            36  C5a C    26.2161  -14.7185
            37  C8y C    27.3373  -15.4192
            38  O5a O    26.2161  -13.3170
            39  O2x O    27.3373  -16.8207
            40  C8y C    28.5285  -17.5214
            41  C8y C    29.7898  -16.8207
            42  C8y C    29.7898  -15.4192
            43  C8x C    28.5285  -14.7185
            44  O2a O    24.9548  -21.0250
            45  C1a C    26.2161  -21.7958
            46  C1a C    27.3373  -21.0250
            47  C8x C    28.5285  -18.9229
            48  C8x C    29.7198  -19.6236
            49  C8x C    30.9811  -18.9229
            50  C8x C    30.9811  -17.5214
            51  O5x O    30.9811  -14.7185
            52  S4a S    34.9300  -16.6600
            53  O1d O    34.9300  -15.2600
            54  O1d O    34.9300  -18.0600
            55  C1a C    33.5300  -16.6600
            56  O1d O    36.3300  -16.6600
            57  O0  O    35.4200  -20.5100
BOND        61
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    1  11 1
            13   11  12 1
            14    2  13 1
            15   13  14 1
            16    8  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   17  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   25  26 1
            29   26  27 2
            30   23  27 1
            31   25  28 1
            32   28  29 2
            33   29  30 1
            34   30  31 2
            35   31  32 1
            36   32  33 2
            37   28  33 1
            38   31  34 1
            39   33  35 1
            40   35  36 1
            41   36  37 1
            42   36  38 2
            43   37  39 1
            44   39  40 1
            45   40  41 2
            46   42  43 1
            47   37  43 2
            48   30  44 1
            49   44  45 1
            50   42  41 1
            51   34  46 1
            52   40  47 1
            53   47  48 2
            54   48  49 1
            55   49  50 2
            56   41  50 1
            57   42  51 2
            58   52  53 2
            59   52  54 2
            60   52  55 1
            61   52  56 1

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