KEGG   DRUG: DarapladibHelp
Entry
D03650                      Drug                                   

Name
Darapladib (JAN/USAN)
Formula
C36H38F4N4O2S
Exact mass
666.2652
Mol weight
666.7711
Structure
Mol fileKCF fileDB search
Efficacy
Anti-atherosclerotic, Lipoprotein-associated phospholipase A2 (LP-PLA2) inhibitor
Comment
Treatment of atherosclerosis
Target
PLA2G7 (LP-PLA2) [HSA:7941] [KO:K01062]
  Pathway
hsa00565  Ether lipid metabolism
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Carboxylic-ester hydrolases
    PLA2G7 (LP-PLA2)
     D03650  Darapladib (JAN/USAN)
BRITE hierarchy
Other DBs
CAS: 356057-34-6
PubChem: 17397748
ChEMBL: CHEMBL204021
PDB-CCD: 5HV[PDBj]
LigandBox: D03650
LinkDB All DBs
KCF data Show

ATOM        47
            1   C8y C    16.8000  -17.7100
            2   N5x N    16.8000  -19.1100
            3   C8y C    18.0124  -19.8100
            4   C8y C    19.2249  -19.1100
            5   C8y C    19.2249  -17.7100
            6   N4y N    18.0124  -17.0100
            7   C1x C    20.5564  -19.5426
            8   C1x C    21.3793  -18.4100
            9   C1x C    20.5564  -17.2774
            10  O5x O    18.0124  -21.2098
            11  C1b C    18.0124  -15.6102
            12  C5a C    19.2080  -14.9198
            13  N1c N    19.2082  -13.5103
            14  C1b C    20.3995  -12.8224
            15  O5a O    20.3951  -15.6053
            16  C1b C    17.9747  -12.7978
            17  C1b C    16.7685  -13.4940
            18  C8y C    21.5844  -13.5065
            19  N1c N    15.5867  -12.8115
            20  C1b C    14.3924  -13.5009
            21  C1a C    13.2047  -12.8150
            22  C1b C    15.5869  -11.4102
            23  C1a C    14.3918  -10.7200
            24  C8x C    21.5845  -14.9098
            25  C8x C    22.7969  -15.6097
            26  C8y C    24.0094  -14.9097
            27  C8x C    24.0093  -13.5064
            28  C8x C    22.7968  -12.8065
            29  C8y C    25.2224  -15.6100
            30  C8x C    25.2225  -17.0098
            31  C8x C    26.4349  -17.7098
            32  C8y C    27.6473  -17.0098
            33  C8x C    27.6473  -15.6100
            34  C8x C    26.4349  -14.9100
            35  C1d C    28.8619  -17.7110
            36  X   F    30.0582  -17.0201
            37  X   F    28.8620  -19.1098
            38  X   F    30.0575  -18.4012
            39  S2a S    15.5876  -17.0100
            40  C1b C    14.3921  -17.7004
            41  C8y C    13.2047  -17.0149
            42  C8x C    13.2046  -15.6102
            43  C8x C    11.9921  -14.9103
            44  C8y C    10.7797  -15.6105
            45  C8x C    10.7799  -17.0152
            46  C8x C    11.9924  -17.7151
            47  X   F     9.5672  -14.9106
BOND        51
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    3  10 2
            12    6  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   12  15 2
            17   13  16 1
            18   16  17 1
            19   14  18 1
            20   17  19 1
            21   19  20 1
            22   20  21 1
            23   19  22 1
            24   22  23 1
            25   18  24 2
            26   24  25 1
            27   25  26 2
            28   26  27 1
            29   27  28 2
            30   18  28 1
            31   26  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   32  35 1
            39   35  36 1
            40   35  37 1
            41   35  38 1
            42    1  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 2
            46   42  43 1
            47   43  44 2
            48   44  45 1
            49   45  46 2
            50   41  46 1
            51   44  47 1

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