KEGG   DRUG: D06557Help
Entry
D06557                      Drug                                   

Name
Aplaviroc hydrochloride (USAN)
Formula
C33H43N3O6. HCl
Exact mass
613.2919
Mol weight
614.172
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Treatment of HIV infection [DS:H00406]
Target
chemokine receptor 5 (CCR5) antagonist [HSA:1234] [KO:K04180]
  Pathway
hsa04060  Cytokine-cytokine receptor interaction
hsa04062  Chemokine signaling pathway
hsa04144  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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