KEGG   DRUG: Encequidar
Entry
D11782                      Drug                                   

Name
Encequidar (USAN/INN)
Formula
C38H36N6O7
Exact mass
688.2645
Mol weight
688.7284
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)
     D11782  Encequidar (USAN/INN)
Other DBs
CAS: 849675-66-7
PubChem: 405226648
KCF data

ATOM        51
            1   C8y C     8.3300  -12.3200
            2   C8y C     8.3300  -13.7200
            3   C8x C     9.5900  -14.4200
            4   C8y C    10.7800  -13.7200
            5   C8y C    10.7800  -12.3200
            6   C8x C     9.5900  -11.6200
            7   C1x C    11.9700  -14.4200
            8   N1y N    13.2300  -13.7200
            9   C1x C    13.2300  -12.3200
            10  C1x C    11.9700  -11.6200
            11  O2a O     7.1400  -11.6200
            12  C1a C     5.9500  -12.3200
            13  O2a O     7.1400  -14.4200
            14  C1a C     5.9500  -13.7200
            15  C1b C    14.4200  -14.4200
            16  C1b C    15.6100  -13.7200
            17  C8y C    16.8000  -14.4200
            18  C8x C    16.8000  -15.8200
            19  C8x C    17.9900  -16.5200
            20  C8y C    19.1800  -15.8200
            21  C8x C    19.1800  -14.4200
            22  C8x C    17.9900  -13.7200
            23  N4y N    20.4400  -16.5200
            24  N5x N    20.8600  -17.8500
            25  C8y C    22.2600  -17.8500
            26  N5x N    22.6800  -16.5200
            27  N5x N    21.5600  -15.6800
            28  C8y C    23.4500  -18.5500
            29  C8x C    23.4500  -19.9500
            30  C8y C    24.6400  -20.6500
            31  C8y C    25.9000  -19.9500
            32  C8x C    25.9000  -18.5500
            33  C8y C    24.6400  -17.8500
            34  O2a O    27.0200  -20.6500
            35  N1b N    24.6400  -16.4500
            36  C5a C    25.9000  -15.7500
            37  C8y C    27.0200  -16.4500
            38  O5a O    25.9000  -14.3500
            39  O2x O    27.0200  -17.8500
            40  C8y C    28.2100  -18.5500
            41  C8y C    29.4700  -17.8500
            42  C8y C    29.4700  -16.4500
            43  C8x C    28.2100  -15.7500
            44  O2a O    24.6400  -22.0500
            45  C1a C    25.9000  -22.8200
            46  C1a C    27.0012  -22.0499
            47  C8x C    28.1869  -19.9498
            48  C8x C    29.3876  -20.6697
            49  C8x C    30.6476  -19.9697
            50  C8x C    30.6707  -18.5699
            51  O5x O    30.6766  -15.7400
BOND        57
            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

» Japanese version   » Back

DBGET integrated database retrieval system