KEGG   DRUG: Pravadoline maleate
Entry
D05598                      Drug                                   

Name
Pravadoline maleate (USAN)
Formula
C23H26N2O3. C4H4O4
Exact mass
494.2053
Mol weight
494.5363
Structure
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
Efficacy
Analgesic
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D05598  Pravadoline maleate (USAN)
    PTGS2 (COX2)
     D05598  Pravadoline maleate (USAN)
Other DBs
CAS: 92623-84-2
PubChem: 47207261
ChEMBL: CHEMBL2104855
LigandBox: D05598
LinkDB
KCF data

ATOM        36
            1   C8x C    18.6637  -18.7157
            2   C8x C    18.6637  -17.3208
            3   C8x C    19.8493  -16.6233
            4   C8y C    21.1048  -17.3208
            5   C8y C    21.1048  -18.7157
            6   C8x C    19.8493  -19.4133
            7   N4y N    22.4301  -16.9023
            8   C8y C    23.1973  -18.0184
            9   C8y C    22.4301  -19.1342
            10  C1a C    24.5923  -18.0184
            11  C1b C    22.4301  -15.5036
            12  C1b C    23.6427  -14.8033
            13  N1y N    24.8569  -15.5042
            14  C1x C    24.8575  -16.9236
            15  C1x C    26.0691  -17.6224
            16  O2x O    27.2801  -16.9225
            17  C1x C    27.2795  -15.5032
            18  C1x C    26.0679  -14.8043
            19  C5a C    22.4301  -20.5329
            20  O5a O    21.2181  -21.2327
            21  C8y C    23.6644  -21.2453
            22  C8x C    23.6650  -22.6583
            23  C8x C    24.8767  -23.3571
            24  C8y C    26.0877  -22.6573
            25  C8x C    26.0871  -21.2442
            26  C8x C    24.8754  -20.5454
            27  O2a O    27.2952  -23.3537
            28  C1a C    28.4856  -22.6655
            29  C2b C    33.0276  -17.8397
            30  C2b C    31.2180  -17.8397
            31  C6a C    30.5915  -19.0230
            32  C6a C    33.6541  -19.0230
            33  O6a O    31.2180  -20.2062
            34  O6a O    33.0276  -20.2062
            35  O6a O    35.0463  -19.0230
            36  O6a O    29.2690  -19.0230
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     4   7 1
            8     7   8 1
            9     8   9 2
            10    5   9 1
            11    8  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21    9  19 1
            22   19  20 2
            23   19  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   21  26 1
            30   24  27 1
            31   27  28 1
            32   29  30 2
            33   30  31 1
            34   29  32 1
            35   31  33 2
            36   32  34 1
            37   32  35 2
            38   31  36 1

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