KEGG   DRUG: Biricodar dicitrate
Entry
D03128                      Drug                                   

Name
Biricodar dicitrate (USAN)
Formula
C34H41N3O7. (C6H8O7)2
Exact mass
987.3485
Mol weight
987.9523
Structure
Efficacy
Antineoplastic, P-Glycoprotein inhibitor
Comment
Adjuvant chemotherapy (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)
     D03128  Biricodar dicitrate (USAN)
Other DBs
CAS: 174254-13-8
PubChem: 17397283
ChEMBL: CHEMBL2104406
LigandBox: D03128
KCF data

ATOM        70
            1   C8y C    14.5115  -18.5874
            2   C8y C    14.5115  -19.9931
            3   C8y C    15.7288  -20.6959
            4   C8x C    16.9462  -19.9931
            5   C8y C    16.9462  -18.5874
            6   C8x C    15.7288  -17.8846
            7   O2a O    15.7288  -22.1013
            8   C1a C    14.4947  -22.8141
            9   O2a O    13.2942  -20.6959
            10  C1a C    12.0939  -20.0027
            11  O2a O    13.2942  -17.8846
            12  C1a C    13.2941  -16.4791
            13  C5a C    18.1823  -17.8735
            14  C5a C    19.3924  -18.5720
            15  N1y N    20.5795  -17.8865
            16  O5a O    18.1820  -16.4790
            17  O5a O    19.3928  -19.9926
            18  C1y C    21.7783  -18.5786
            19  C1x C    22.9956  -17.8757
            20  C1x C    22.9956  -16.4701
            21  C1x C    21.7969  -15.7780
            22  C1x C    20.5795  -16.4808
            23  C7a C    21.7784  -19.9927
            24  O7a O    22.9750  -20.6837
            25  O6a O    20.5404  -20.7079
            26  C1c C    24.1649  -19.9967
            27  C1b C    25.3622  -20.6881
            28  C1b C    24.1650  -18.5876
            29  C1b C    25.3639  -17.8954
            30  C1b C    25.3641  -16.4792
            31  C8y C    26.5598  -15.7888
            32  C8x C    27.7492  -16.4756
            33  N5x N    28.9666  -15.7727
            34  C8x C    28.9666  -14.3671
            35  C8x C    27.7771  -13.6803
            36  C8x C    26.5598  -14.3831
            37  C1b C    26.5559  -19.9989
            38  C1b C    27.7512  -20.6892
            39  C8y C    28.9458  -19.9995
            40  C8x C    30.1406  -20.6895
            41  C8x C    31.3580  -19.9867
            42  C8x C    31.3582  -18.5811
            43  N5x N    30.1634  -17.8911
            44  C8x C    28.9459  -18.5938
            45  C1d C    37.2446  -18.0232
            46  C1b C    36.0335  -18.7195
            47  C1b C    38.4558  -18.7135
            48  C6a C    37.9350  -16.8061
            49  O1a O    36.5365  -16.8061
            50  C6a C    34.8280  -18.0290
            51  C6a C    38.4441  -20.1121
            52  O6a O    37.2270  -15.5892
            53  O6a O    39.3393  -16.8061
            54  O6a O    33.6170  -18.7312
            55  O6a O    34.8863  -16.6307
            56  O6a O    39.6553  -20.8141
            57  O6a O    37.2270  -20.8082
            58  C1d C    37.2446  -18.0232
            59  C1b C    36.0335  -18.7195
            60  C6a C    34.8280  -18.0290
            61  O6a O    33.6170  -18.7312
            62  O6a O    34.8863  -16.6307
            63  C1b C    38.4558  -18.7135
            64  C6a C    38.4441  -20.1121
            65  O6a O    39.6553  -20.8141
            66  O6a O    37.2270  -20.8082
            67  C6a C    37.9350  -16.8061
            68  O6a O    37.2270  -15.5892
            69  O6a O    39.3393  -16.8061
            70  O1a O    36.5365  -16.8061
BOND        71
            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     3   7 1
            8     7   8 1
            9     2   9 1
            10    9  10 1
            11    1  11 1
            12   11  12 1
            13    5  13 1
            14   13  14 1
            15   14  15 1
            16   13  16 2
            17   14  17 2
            18   15  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   21  22 1
            23   15  22 1
            24   23  24 1
            25   23  25 2
            26   24  26 1
            27   26  27 1
            28   26  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 2
            33   32  33 1
            34   33  34 2
            35   34  35 1
            36   35  36 2
            37   31  36 1
            38   27  37 1
            39   37  38 1
            40   38  39 1
            41   39  40 2
            42   40  41 1
            43   41  42 2
            44   42  43 1
            45   43  44 2
            46   39  44 1
            47   18  23 1 #Up
            48   45  46 1
            49   45  47 1
            50   45  48 1
            51   45  49 1
            52   46  50 1
            53   47  51 1
            54   48  52 1
            55   48  53 2
            56   50  54 1
            57   50  55 2
            58   51  56 1
            59   51  57 2
            60   58  59 1
            61   58  63 1
            62   58  67 1
            63   58  70 1
            64   59  60 1
            65   63  64 1
            66   67  68 1
            67   67  69 2
            68   60  61 1
            69   60  62 2
            70   64  65 1
            71   64  66 2
BRACKET     1    32.4100  -21.5600   32.4100  -14.6300
            1    40.8800  -14.6300   40.8800  -21.5600
            1  2
 ORIGINAL  1   45  46  50  54  55  47  51  56  57  48  52  53  49
 REPEAT    1   58  59  60  61  62  63  64  65  66  67  68  69  70

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