KEGG   DRUG: D08937Help
Entry
D08937                      Drug                                   

Name
Labradimil (INN/USAN)
Formula
C49H75N15O12S
Exact mass
1097.544
Mol weight
1098.2781
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Adjuvant;
Receptor-mediated permeabiliser
Comment
a 9-amino-acid peptide
Target
bradykinin receptor B2 agonist [HSA:624] [KO:K03916]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Bradykinin
    bradykinin B2 receptor
     Labradimil
      D08937  Labradimil (INN/USAN)
BRITE hierarchy
Other DBs
CAS: 
159768-75-9
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        77
            1   C1c C     9.5900  -14.0700
            2   C1b C     8.2600  -14.5600
            3   N1b N     8.2600  -15.9600
            4   C1b C     9.5900  -12.6700
            5   C8y C     8.3300  -11.9700
            6   C8x C     8.3300  -10.5700
            7   C8x C     7.1400   -9.8700
            8   C8y C     5.9500  -10.5700
            9   C8x C     5.9500  -11.9700
            10  C8x C     7.1400  -12.6700
            11  O2a O     4.7600   -9.8700
            12  C1a C     3.5700  -10.5700
            13  C1c C     7.0700  -16.6600
            14  C6a C     5.8800  -15.9600
            15  C1b C     7.0700  -18.0600
            16  O6a O     4.6900  -16.6600
            17  O6a O     5.8800  -14.5600
            18  C1b C     8.2600  -18.7600
            19  C1b C     9.4500  -18.0600
            20  N1b N    10.6400  -18.7600
            21  C2c C    11.8300  -18.0600
            22  N1a N    13.0200  -18.7600
            23  N2a N    11.8300  -16.6600
            24  N1b N    10.7800  -14.7700
            25  C5a C    11.9700  -14.0700
            26  O5a O    13.1600  -14.7700
            27  C1y C    11.9700  -12.6700
            28  N1y N    13.0900  -11.8300
            29  C1x C    12.6700  -10.5700
            30  C1x C    11.3400  -10.5700
            31  C1x C    10.8500  -11.8300
            32  C5a C    14.2800  -12.5300
            33  C1c C    15.4700  -11.8300
            34  O5a O    14.2800  -13.9300
            35  N1b N    16.6600  -12.5300
            36  C1b C    15.4700  -10.4300
            37  O1a O    14.2800   -9.7300
            38  C5a C    17.8500  -11.8300
            39  C1c C    19.0400  -12.5300
            40  O5a O    17.8500  -10.4300
            41  N1b N    20.2300  -11.8300
            42  C5a C    21.4900  -12.5300
            43  C1b C    19.0400  -13.9300
            44  C8y C    17.7800  -14.5600
            45  C8x C    16.4500  -14.0700
            46  C8x C    15.6100  -15.2600
            47  C8x C    16.3800  -16.3800
            48  S2x S    17.7800  -15.9600
            49  C1b C    22.6800  -11.7600
            50  O5a O    21.4900  -13.9300
            51  N1b N    23.8700  -12.4600
            52  C5a C    25.0600  -11.7600
            53  C1y C    26.2500  -12.4600
            54  O5a O    25.0600  -10.3600
            55  C1x C    26.2500  -13.8600
            56  C1y C    27.5800  -14.3500
            57  C1x C    28.4200  -13.1600
            58  N1y N    27.6500  -12.0400
            59  C5a C    27.6500  -10.6400
            60  C1y C    28.8400   -9.9400
            61  O5a O    26.4600   -9.9400
            62  C1x C    30.1700  -10.3600
            63  C1x C    31.0100   -9.2400
            64  C1x C    30.1700   -8.1200
            65  N1y N    28.8400   -8.5400
            66  C5a C    27.6500   -7.8400
            67  O5a O    26.4600   -8.5400
            68  C1c C    27.6500   -6.4400
            69  N1a N    28.8400   -5.7400
            70  C1b C    26.4600   -5.7400
            71  C1b C    25.2700   -6.4400
            72  C1b C    24.0800   -5.7400
            73  N1b N    22.8900   -6.4400
            74  C2c C    21.7000   -5.7400
            75  N1a N    20.5100   -6.4400
            76  N2a N    21.7000   -4.3400
            77  O1a O    28.0000  -15.6800
BOND        81
            1     1   2 1 #Down
            2     2   3 1
            3     1   4 1
            4     4   5 1
            5     5   6 2
            6     6   7 1
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10    5  10 1
            11    8  11 1
            12   11  12 1
            13   13   3 1 #Up
            14   13  14 1
            15   13  15 1
            16   14  16 1
            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   21  23 2
            24    1  24 1
            25   24  25 1
            26   25  26 2
            27   27  25 1 #Down
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   27  31 1
            33   28  32 1
            34   32  33 1
            35   32  34 2
            36   33  35 1
            37   33  36 1 #Down
            38   36  37 1
            39   35  38 1
            40   38  39 1
            41   38  40 2
            42   39  41 1
            43   41  42 1
            44   39  43 1 #Up
            45   43  44 1
            46   44  45 2
            47   45  46 1
            48   46  47 2
            49   47  48 1
            50   44  48 1
            51   42  49 1
            52   42  50 2
            53   49  51 1
            54   51  52 1
            55   53  52 1 #Up
            56   52  54 2
            57   53  55 1
            58   55  56 1
            59   56  57 1
            60   57  58 1
            61   53  58 1
            62   58  59 1
            63   59  60 1
            64   59  61 2
            65   60  62 1
            66   62  63 1
            67   63  64 1
            68   64  65 1
            69   60  65 1
            70   66  65 1
            71   66  67 2
            72   66  68 1
            73   68  69 1 #Down
            74   68  70 1
            75   70  71 1
            76   71  72 1
            77   72  73 1
            78   73  74 1
            79   74  75 1
            80   74  76 2
            81   56  77 1 #Down

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