KEGG   DRUG: Samidorphan l-malateHelp
Entry
D10163                      Drug                                   

Name
Samidorphan l-malate (USAN)
Formula
C21H26N2O4. C4H6O5
Exact mass
504.2108
Mol weight
504.5296
Structure
Mol fileKCF fileDB search
Remark
Chemical structure group: DG01538
Efficacy
Antidepressant, Opioid receptor antagonist
Comment
oral opioid modulator
Treatment of addictive disorders
Target
OPRM1 [HSA:4988] [KO:K04215]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D10163  Samidorphan l-malate (USAN)
BRITE hierarchy
Other DBs
CAS: 1204592-75-5
PubChem: 135626881
ChEMBL: CHEMBL2105749
LigandBox: D10163
KCF data Show

ATOM        36
            1   C1x C    20.3000  -24.7100
            2   C5x C    20.3000  -26.0400
            3   C1x C    21.4900  -26.7400
            4   C1x C    22.7500  -26.0400
            5   C1z C    22.7500  -24.7100
            6   C1z C    21.4900  -24.0100
            7   C1y C    23.8700  -24.0100
            8   C1x C    23.8700  -22.6100
            9   C8y C    22.7500  -21.9100
            10  C8y C    21.4900  -22.6100
            11  C8x C    22.7500  -20.5800
            12  C8x C    21.4900  -19.8800
            13  C8y C    20.3000  -20.5800
            14  C8y C    20.3000  -21.9100
            15  O5x O    19.1100  -26.7400
            16  O1a O    23.8700  -25.3400
            17  N1y N    25.0600  -24.7100
            18  C1x C    22.7500  -23.3100
            19  C1x C    25.0600  -23.3100
            20  C1b C    26.4600  -24.7100
            21  C1y C    27.0900  -25.8300
            22  C1x C    28.2100  -26.3900
            23  C1x C    27.0900  -27.1600
            24  O1a O    19.1100  -22.6100
            25  C5a C    19.1100  -19.8800
            26  O5a O    17.9200  -20.5800
            27  N1a N    19.1100  -18.4800
            28  O6a O    29.7500  -22.4700
            29  C6a C    30.9624  -23.1700
            30  C1c C    32.1579  -22.4796
            31  O6a O    30.9625  -24.5698
            32  C1b C    33.3453  -23.1651
            33  C6a C    34.5365  -22.4771
            34  O6a O    35.7260  -23.1638
            35  O6a O    34.5365  -21.0703
            36  O1a O    32.1580  -21.0703
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    2  15 2
            18    5  16 1 #Up
            19    7  17 1 #Up
            20    6  18 1 #Up
            21   17  19 1
            22   18  19 1
            23   17  20 1
            24   20  21 1
            25   22  21 1
            26   21  23 1
            27   22  23 1
            28   14  24 1
            29   13  25 1
            30   25  26 2
            31   25  27 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   30  32 1
            36   32  33 1
            37   33  34 1
            38   33  35 2
            39   30  36 1 #Up

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