KEGG   DRUG: D02848Help
Entry
D02848                      Drug                                   

Name
Pobilukast edamine (USAN)
Formula
C26H34O5S. C2H8N2. H2O
Exact mass
536.292
Mol weight
536.7238
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-asthmatic [leukotriene antagonist]
Target
cysteinyl leukotriene receptor 1 (CYSLTR1) antagonist [HSA:10800] [KO:K04322]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction  
 
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Cysteinyl leukotriene
    cysteinyl leukotriene receptor 1
     Pobilukast
      D02848  Pobilukast edamine (USAN)
BRITE hierarchy
Other DBs
CAS: 
137232-03-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        37
            1   C8x C     7.3285  -24.5585
            2   C8x C     7.3285  -25.9624
            3   C8x C     8.5444  -26.6645
            4   C8x C     9.7604  -25.9624
            5   C8y C     9.7604  -24.5585
            6   C8y C     8.5444  -23.8565
            7   C1b C    11.0014  -23.8565
            8   C1b C    12.2175  -24.5585
            9   C1b C    13.4334  -23.8565
            10  C1b C    14.6492  -24.5585
            11  C1b C    15.8652  -23.8565
            12  C1b C    17.0812  -24.5585
            13  C1b C    18.2971  -23.8565
            14  C1b C    19.5002  -24.5512
            15  C8y C    20.6929  -23.8625
            16  C8x C    21.8867  -24.5519
            17  C8x C    23.1028  -23.8499
            18  C8x C    23.1029  -22.4459
            19  C8x C    21.9090  -21.7565
            20  C8x C    20.6930  -22.4584
            21  C1c C     8.5444  -22.4524
            22  C1c C     7.3116  -21.7407
            23  O1a O     6.1042  -22.4377
            24  C6a C     7.3118  -20.3464
            25  S2a S     9.7433  -21.7600
            26  C1b C     9.7433  -20.3559
            27  C1b C    10.9422  -19.6635
            28  C6a C    10.9422  -18.2594
            29  O6a O    12.1408  -17.5668
            30  O6a O     9.6928  -17.5383
            31  O6a O     6.1084  -19.6513
            32  O6a O     8.4932  -19.6650
            33  N1a N    24.3294  -19.2377
            34  C1b C    25.5454  -18.5356
            35  C1b C    26.7614  -19.2377
            36  N1a N    27.9773  -18.5356
            37  O0  O    27.2297  -23.2399
BOND        36
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22    6  21 1
            23   21  22 1
            24   22  23 1 #Up
            25   22  24 1
            26   21  25 1 #Down
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   28  29 1
            31   28  30 2
            32   24  31 1
            33   24  32 2
            34   33  34 1
            35   34  35 1
            36   35  36 1

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