KEGG   DRUG: Bimosiamose disodium
Entry
D03114                      Drug                                   
Name
Bimosiamose disodium (USAN)
Formula
C46H52O16. 2Na
Exact mass
906.3051
Mol weight
906.87
Structure
Efficacy
Anti-inflammatory, pan-Selectin antagonist
Comment
Treatment of asthma, organ reperfusion injury in transplant or coronary revascularization, treatment of psoriasis
pan-selectin
Target
SEL [HSA:6401 6402 6403] [KO:K06494 K06495 K06496]
  Pathway
hsa04514  Cell adhesion molecules
Brite
Target-based classification of drugs [BR:br08310]
 Cell surface molecules and ligands
  Cell adhesion molecules: other families
   Selectins
    SEL
     D03114  Bimosiamose disodium (USAN)
Other DBs
CAS: 187269-60-9
PubChem: 17397269
LigandBox: D03114
LinkDB
KCF data

ATOM        64
            1   C8x C    27.3183  -12.6854
            2   C8x C    27.3183  -14.0869
            3   C8y C    28.5095  -14.7876
            4   C8x C    29.7709  -14.0869
            5   C8y C    29.7709  -12.6854
            6   C8x C    28.5095  -11.9846
            7   C8y C    28.5095  -16.1891
            8   C8y C    27.3183  -16.8898
            9   C8x C    27.3183  -18.2913
            10  C8x C    28.5095  -18.9920
            11  C8y C    29.7709  -18.2913
            12  C8x C    29.7709  -16.8898
            13  C1b C    30.9621  -11.9846
            14  C6a C    32.1534  -12.6854
            15  O6a O    33.3446  -11.9846 #-
            16  O6a O    32.1534  -14.0869
            17  C1b C    30.9621  -18.9920
            18  C1b C    32.2234  -18.2913
            19  C1b C    33.4147  -18.9920
            20  C1b C    34.6060  -18.2913
            21  C1b C    35.8673  -18.9920
            22  C1b C    37.0586  -18.2913
            23  C8y C    38.2498  -18.9920
            24  C8x C    38.2498  -20.3935
            25  C8y C    39.5111  -21.0943
            26  C8y C    40.7024  -20.3935
            27  C8x C    40.7024  -18.9920
            28  C8x C    39.5111  -18.2913
            29  C8y C    39.5111  -22.4957
            30  C8x C    38.3199  -23.1965
            31  C8y C    38.3199  -24.5980
            32  C8x C    39.5111  -25.2987
            33  C8x C    40.7024  -24.5980
            34  C8x C    40.7024  -23.1965
            35  C1b C    37.0586  -25.2987
            36  C6a C    35.8673  -24.5980
            37  O6a O    34.6060  -25.2987 #-
            38  O6a O    35.8673  -23.1965
            39  O2a O    26.1270  -16.1891
            40  C1y C    24.9358  -16.8898
            41  O2x O    23.7445  -16.1891
            42  C1y C    22.4832  -16.8898
            43  C1y C    22.4832  -18.2913
            44  C1y C    23.6744  -18.9920
            45  C1y C    24.9358  -18.2913
            46  O2a O    41.8937  -21.0943
            47  C1y C    43.0849  -20.3935
            48  O2x O    44.2762  -21.0943
            49  C1y C    45.5375  -20.3935
            50  C1y C    45.5375  -18.9920
            51  C1y C    44.3462  -18.2913
            52  C1y C    43.0849  -18.9920
            53  C1b C    21.2919  -16.1891
            54  O1a O    23.6744  -20.3935
            55  O1a O    26.1270  -18.9920
            56  O1a O    21.2919  -18.9920
            57  O1a O    20.1007  -16.8898
            58  C1b C    46.7288  -21.0943
            59  O1a O    47.9200  -20.3935
            60  O1a O    46.7288  -18.2913
            61  O1a O    44.3462  -16.8898
            62  O1a O    41.8937  -18.2913
            63  Z   Na   35.2366  -11.9846 #+
            64  Z   Na   31.9432  -25.3688 #+
BOND        67
            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 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 2
            13    7  12 1
            14    5  13 1
            15   13  14 1
            16   14  15 1
            17   14  16 2
            18   11  17 1
            19   17  18 1
            20   18  19 1
            21   19  20 1
            22   20  21 1
            23   21  22 1
            24   22  23 1
            25   23  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   23  28 1
            31   25  29 1
            32   29  30 2
            33   30  31 1
            34   31  32 2
            35   32  33 1
            36   33  34 2
            37   29  34 1
            38   31  35 1
            39   35  36 1
            40   36  37 1
            41   36  38 2
            42    8  39 1
            43   40  39 1 #Down
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   44  45 1
            49   40  45 1
            50   26  46 1
            51   47  46 1 #Down
            52   47  48 1
            53   48  49 1
            54   49  50 1
            55   50  51 1
            56   51  52 1
            57   47  52 1
            58   42  53 1 #Up
            59   44  54 1 #Up
            60   45  55 1 #Up
            61   43  56 1 #Down
            62   53  57 1
            63   49  58 1 #Up
            64   58  59 1
            65   50  60 1 #Down
            66   51  61 1 #Up
            67   52  62 1 #Up

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