KEGG   DRUG: Valspodar
Entry
D06277                      Drug                                   

Name
Valspodar (USAN/INN);
Amdray (TN)
Formula
C63H111N11O12
Exact mass
1213.8414
Mol weight
1214.6219
Structure
Remark
Same as: C11213
Efficacy
Antineoplastic, P-Glycoprotein inhibitor
Comment
Ciclosporin D derivative
Multidrug resistance inhibitor
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)
     D06277  Valspodar (USAN/INN)
Other DBs
CAS: 121584-18-7
PubChem: 47207934
ChEBI: 8985
ChEMBL: CHEMBL1086218
LigandBox: D06277
KCF data

ATOM        86
            1   C1c C    33.2148  -22.7119
            2   N1b N    30.9880  -22.6994
            3   C1c C    29.8740  -23.3458
            4   C1c C    29.8698  -26.0305
            5   C1a C    30.9790  -26.6827
            6   C5a C    28.7647  -22.6936
            7   O5a O    28.7601  -21.6209
            8   N1c N    27.6509  -23.3331
            9   C1c C    26.5414  -22.6811
            10  C5a C    25.4276  -23.3204
            11  O5a O    25.4232  -24.6049
            12  N1b N    24.3181  -22.6682
            13  C1c C    23.2043  -23.3077
            14  C5a C    22.0949  -22.6555
            15  O5a O    22.1417  -21.3712
            16  N1b N    20.9810  -23.2950
            17  C5a C    32.0977  -23.3517
            18  O5a O    32.1639  -24.6364
            19  C1a C    23.1958  -24.5922
            20  C1b C    26.5188  -25.9982
            21  C1a C    27.6424  -24.6178
            22  C1a C    28.7477  -26.6667
            23  C1c C    25.4029  -26.6385
            24  C1a C    24.2894  -25.9804
            25  C1a C    25.3929  -27.9230
            26  C5a C    18.8509  -22.3249
            27  N1c N    33.2064  -21.4205
            28  C5a C    34.3137  -20.7710
            29  O5a O    35.4363  -21.4061
            30  C1a C    32.0907  -20.7854
            31  C1b C    34.3259  -17.7007
            32  C1c C    19.9124  -17.4682
            33  N1c N    22.1393  -17.4609
            34  C1c C    23.2473  -16.8114
            35  C1c C    23.2402  -14.8269
            36  C1a C    22.1252  -14.1845
            37  C5a C    24.3626  -17.4538
            38  O5a O    24.3696  -18.5196
            39  N1c N    25.4706  -16.8043
            40  C1c C    26.5788  -17.4466
            41  C5a C    27.6939  -16.7973
            42  O5a O    27.6868  -15.5128
            43  N1b N    28.8021  -17.4397
            44  C1c C    29.9172  -16.7902
            45  C5a C    31.0254  -17.4326
            46  O5a O    30.9971  -18.7242
            47  N1c N    32.1405  -16.7831
            48  C5a C    21.0169  -16.8253
            49  O5a O    21.0089  -15.5408
            50  C1c C    29.9142  -14.9457
            51  N1c N    18.7919  -16.8294
            52  C5a C    17.6825  -17.4749
            53  C1a C    32.1327  -15.4986
            54  C1a C    31.0240  -14.3008
            55  C5a C    26.5788  -13.0359
            56  O5a O    25.4567  -12.3997
            57  C1c C    27.6878  -12.3894
            58  C1a C    28.8087  -13.0273
            59  C1b C    27.7527  -11.0977
            60  C2b C    26.6388  -10.4598
            61  C2b C    26.7037   -9.1751
            62  C1a C    25.5828   -8.5371
            63  C1a C    25.4676  -15.5198
            64  C1a C    28.8013  -14.3061
            65  C1a C    24.3565  -14.1808
            66  C1a C    22.1400  -18.7454
            67  C1b C    19.8948  -14.2882
            68  C1c C    18.7780  -13.6481
            69  C1a C    18.7675  -12.3635
            70  C1a C    17.6649  -14.2996
            71  C1a C    18.7880  -15.5377
            72  O5a O    16.5620  -16.8361
            73  C1c C    17.6864  -18.7596
            74  C1b C    16.5699  -19.4053
            75  C1c C    15.4565  -18.7664
            76  C1a C    15.4525  -17.4819
            77  C1a C    14.3399  -19.4121
            78  C1b C    34.3264  -23.3538
            79  C1c C    34.3269  -25.0654
            80  C1a C    35.4456  -25.7074
            81  C1a C    33.2157  -25.7081
            82  O5a O    17.6775  -22.8220
            83  N1c N    18.7999  -19.4055
            84  C1c C    19.6949  -23.3060
            85  C1a C    19.0907  -24.4389
            86  C1a C    19.9196  -18.7581
BOND        86
            1    40  41 1
            2    41  42 2
            3    41  43 1
            4    43  44 1
            5    23  24 1
            6    33  48 1
            7     6   7 2
            8    48  49 2
            9    47  31 1
            10   23  25 1
            11   44  50 1 #Up
            12   48  32 1
            13    6   8 1
            14   32  51 1
            15    8   9 1
            16   51  52 1
            17    1  27 1
            18   47  53 1
            19    9  10 1
            20   50  54 1
            21   27  28 1
            22   40  55 1 #Down
            23   10  11 2
            24   55  56 2
            25   28  29 2
            26   55  57 1
            27   10  12 1
            28   57  58 1 #Up
            29   27  30 1
            30   57  59 1
            31   12  13 1
            32   59  60 1
            33   60  61 2
            34    2  17 1
            35   61  62 1
            36   13  14 1
            37   39  63 1
            38   17  18 2
            39   50  64 1
            40   14  15 2
            41   35  65 1
            42   13  19 1 #Up
            43   33  66 1
            44   17   1 1
            45   32  67 1 #Down
            46   14  16 1
            47   67  68 1
            48    9  20 1 #Down
            49   68  69 1
            50    2   3 1
            51   68  70 1
            52    8  21 1
            53   51  71 1
            54    3   4 1 #Up
            55   52  72 2
            56    4  22 1
            57   52  73 1
            58    4   5 1
            59   73  74 1 #Up
            60   20  23 1
            61   74  75 1
            62    3   6 1
            63   75  76 1
            64   44  45 1
            65   75  77 1
            66   28  31 1
            67   45  46 2
            68    1  78 1 #Up
            69   45  47 1
            70   78  79 1
            71   33  34 1
            72   79  80 1
            73   34  35 1 #Up
            74   79  81 1
            75   35  36 1
            76   26  82 2
            77   34  37 1
            78   73  83 1
            79   83  26 1
            80   37  38 2
            81   16  84 1
            82   84  26 1
            83   37  39 1
            84   84  85 1 #Down
            85   39  40 1
            86   83  86 1

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