KEGG   DRUG: Aplaviroc hydrochlorideHelp
Entry
D06557                      Drug                                   

Name
Aplaviroc hydrochloride (USAN)
Formula
C33H43N3O6. HCl
Exact mass
613.2919
Mol weight
614.172
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antiviral, CCR5 antagonist
Comment
Treatment of HIV infection
Target
chemokine receptor 5 (CCR5) [HSA:1234] [KO:K04180]
  Pathway
Cytokine-cytokine receptor interaction
Chemokine signaling pathway
Endocytosis
Brite
Target-based classification of drugs [BR:br08310]
 Cytokine receptors
  Chemokine receptors
   chemokine receptor 5 (CCR5)
    Aplaviroc
     D06557  Aplaviroc hydrochloride (USAN)
Antiinfectives [BR:br08307]
 Antivirals
  Anti-HIV agents
   Entry / fusion inhibitor
    chemokine receptor 5 inhibitor(CCR5) antagonist
     Aplaviroc
      D06557  Aplaviroc hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
461023-63-2
PubChem: 
LigandBox: 
KCF data Show

ATOM        43
            1   C8x C    34.7199  -21.2417
            2   C8y C    34.7268  -22.6218
            3   C8x C    33.5491  -23.3939
            4   C8x C    32.2789  -22.6552
            5   C8y C    32.2720  -21.2751
            6   C8x C    33.5101  -20.5380
            7   C8x C    29.8727  -22.6707
            8   C8y C    29.8727  -21.2713
            9   O2a O    31.0623  -20.5715
            10  C8x C    28.6132  -23.3705
            11  C8y C    27.4236  -22.6707
            12  C8x C    27.4236  -21.2713
            13  C8x C    28.6132  -20.5715
            14  C6a C    35.9365  -23.3253
            15  O6a O    37.1746  -22.5883
            16  O6a O    35.9433  -24.7054
            17  C1b C    26.1641  -23.3705
            18  N1y N    24.9745  -22.6707
            19  C1x C    23.7850  -23.3705
            20  C1x C    22.5954  -22.6707
            21  C1z C    22.5954  -21.2713
            22  C1x C    23.7850  -20.5715
            23  C1x C    24.9745  -21.2713
            24  C5x C    21.3359  -21.9710
            25  N1x N    20.1464  -21.2713
            26  C1y C    20.1464  -19.8718
            27  C5x C    21.3359  -19.1721
            28  N1y N    22.5954  -19.8718
            29  O5x O    21.3359  -23.3705
            30  C1b C    23.7850  -19.1721
            31  C1b C    24.9745  -19.8718
            32  C1b C    26.1641  -19.1721
            33  C1a C    27.3537  -19.8718
            34  O5x O    21.3359  -17.7726
            35  C1c C    18.9568  -19.1721
            36  C1y C    17.7673  -19.8718
            37  O1a O    18.9568  -17.7726
            38  C1x C    17.7673  -21.2713
            39  C1x C    16.5077  -21.9710
            40  C1x C    15.3182  -21.2713
            41  C1x C    15.3182  -19.8718
            42  C1x C    16.5777  -19.1721
            43  X   Cl   39.1792  -23.9303
BOND        46
            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     8   9 1
            9     5   9 1
            10    7  10 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14    8  13 2
            15    2  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   18  23 1
            26   21  24 1
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 1
            31   21  28 1
            32   24  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1
            36   32  33 1
            37   27  34 2
            38   26  35 1
            39   35  36 1
            40   35  37 1 #Up
            41   36  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   36  42 1

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