KEGG   DRUG: D02739Help
Entry
D02739                      Drug                                   

Name
Ablukast (USAN/INN)
Formula
C28H34O8
Exact mass
498.2254
Mol weight
498.5648
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Anti-asthmatic [leukotriene antagonist]
Remark
Drug group: 
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
     Ablukast
      D02739  Ablukast (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 
96566-25-5
PubChem: 
LigandBox: 
NIKKAJI: 
LinkDB All DBs
KCF data Show

ATOM        36
            1   C8x C    24.8447  -20.8528
            2   C8y C    24.8447  -22.2522
            3   C8y C    26.0566  -22.9520
            4   C8y C    27.2686  -22.2522
            5   C8y C    27.2686  -20.8528
            6   C8x C    26.0566  -20.1531
            7   C1a C    22.4208  -22.2522
            8   C5a C    23.6328  -22.9520
            9   O5a O    23.6328  -24.3514
            10  O2a O    28.5056  -20.1531
            11  C1b C    29.7176  -20.8528
            12  C1b C    30.9295  -20.1531
            13  C1b C    32.1414  -20.8528
            14  C1b C    33.3535  -20.1531
            15  C1b C    34.5654  -20.8528
            16  O2a O    35.7773  -20.1531
            17  C1a C    34.5654  -22.2522
            18  C5a C    35.7773  -22.9520
            19  C8y C    36.9893  -22.2522
            20  C8y C    36.9893  -20.8528
            21  C8x C    38.2012  -22.9520
            22  C8y C    39.4132  -22.2522
            23  C8y C    39.4132  -20.8528
            24  C8x C    38.2012  -20.1531
            25  C1x C    40.6251  -22.9520
            26  C1x C    41.8370  -22.2522
            27  C1y C    41.8370  -20.8528
            28  O2x O    40.6251  -20.1531
            29  O6a O    44.2609  -20.8528
            30  C6a C    43.0490  -20.1531
            31  O5a O    35.7773  -24.3514
            32  O6a O    43.0490  -18.7537
            33  O1a O    26.0566  -24.3520
            34  C1b C    28.5124  -22.9600
            35  C1b C    29.7249  -22.2600
            36  C1a C    30.9373  -22.9600
BOND        38
            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     7   8 1
            8     2   8 1
            9     8   9 2
            10    5  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 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  16 1
            21   19  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   20  24 2
            26   22  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 1
            30   23  28 1
            31   29  30 1
            32   27  30 1
            33   18  31 2
            34   30  32 2
            35    3  33 1
            36    4  34 1
            37   34  35 1
            38   35  36 1

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