KEGG   DRUG: Nalbuphine
Entry
D08246                      Drug                                   
Name
Nalbuphine (INN);
Intapan (TN)
Formula
C21H27NO4
Exact mass
357.1940
Mol weight
357.44
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Remark
Same as: C07251
ATC code: N02AF02
Chemical structure group: DG00822
Product (DG00822): D00843<US>
Efficacy
Antidote, Narcotic antagonist, Opioid receptor agonist/antagonist
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AF Morphinan derivatives
     N02AF02 Nalbuphine
      D08246  Nalbuphine (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01564  Opioid receptor agonist
   DG00822  Nalbuphine
    D08246  Nalbuphine
 Analgesic
  DG01984  Opioid analgesics
   DG00822  Nalbuphine
    D08246  Nalbuphine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D08246  Nalbuphine (INN)
    OPRK1
     D08246  Nalbuphine (INN)
    OPRD1
     D08246  Nalbuphine (INN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01564  Opioid receptor agonist
   DG00822  Nalbuphine
 Analgesic
  DG01984  Opioid analgesics
   DG00822  Nalbuphine
Other DBs
CAS: 20594-83-6
PubChem: 96024934
ChEBI: 7454
LigandBox: D08246
NIKKAJI: J14.212C
LinkDB
KCF data

ATOM        26
            1   C1z C    21.9100  -18.1300
            2   C8y C    21.9100  -16.8000
            3   C1z C    23.1000  -18.8300
            4   C1y C    20.7900  -18.7600
            5   C1x C    23.1000  -17.5000
            6   C8y C    20.7900  -16.1700
            7   C8y C    23.1000  -16.1700
            8   C1y C    24.2200  -18.1300
            9   C1x C    23.1000  -20.0900
            10  O2x O    19.5300  -17.4300
            11  C1y C    20.7900  -20.0900
            12  C1x C    25.3400  -17.5000
            13  C8y C    20.7900  -14.8400
            14  C1x C    24.2200  -16.8700
            15  C8x C    23.1000  -14.8400
            16  N1y N    25.3400  -18.8300
            17  C1x C    21.9100  -20.7900
            18  O1a O    19.7400  -20.7900
            19  C8x C    21.9800  -14.2100
            20  O1a O    19.7400  -14.2100
            21  O1a O    24.3600  -19.7400
            22  C1b C    26.7400  -18.8300
            23  C1y C    27.4400  -20.0200
            24  C1x C    27.0900  -21.3500
            25  C1x C    28.4200  -21.7000
            26  C1x C    28.7700  -20.3700
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20    6  10 1
            21    8  14 1
            22   11  17 1
            23   12  16 1
            24   15  19 1
            25    3  21 1 #Up
            26   16  22 1
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  26 1
            31   23  26 1

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KEGG   DRUG: Nalbuphine hydrochloride
Entry
D00843                      Drug                                   
Name
Nalbuphine hydrochloride (USAN);
Nubain (TN)
Product
  Generic
NALBUPHINE HCI (HF Acquisition Co LLC), NALBUPHINE HCI (HF Acquisition Co LLC), NALBUPHINE HYDROCHLORIDE (Henry Schein), NALBUPHINE HYDROCHLORIDE (Henry Schein), NALBUPHINE HYDROCHLORIDE (Henry Schein), NALBUPHINE HYDROCHLORIDE (Hospira), NALBUPHINE HYDROCHLORIDE (Hospira), NALBUPHINE HYDROCHLORIDE (Medical Purchasing Solutions)
Formula
C21H27NO4. HCl
Exact mass
393.1707
Mol weight
393.90
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
Analgesic
 DG01984  Opioid analgesics
Remark
ATC code: N02AF02
Chemical structure group: DG00822
Product (DG00822): D00843<US>
Efficacy
Analgesic, Narcotic antagonist, Opioid receptor agonist/antagonist
Target
OPRM1 [HSA:4988] [KO:K04215]
OPRK1 [HSA:4986] [KO:K04214]
OPRD1 [HSA:4985] [KO:K04213]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07039  Opioid analgesics
map07224  Opioid receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02A OPIOIDS
    N02AF Morphinan derivatives
     N02AF02 Nalbuphine
      D00843  Nalbuphine hydrochloride (USAN) <US>
USP drug classification [BR:br08302]
 Analgesics
  Opioid Analgesics, Short-acting
   Nalbuphine
    D00843  Nalbuphine hydrochloride (USAN)
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01564  Opioid receptor agonist
   DG00822  Nalbuphine
    D00843  Nalbuphine hydrochloride
 Analgesic
  DG01984  Opioid analgesics
   DG00822  Nalbuphine
    D00843  Nalbuphine hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Opioid
    OPRM1
     D00843  Nalbuphine hydrochloride (USAN) <US>
    OPRK1
     D00843  Nalbuphine hydrochloride (USAN) <US>
    OPRD1
     D00843  Nalbuphine hydrochloride (USAN) <US>
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01564  Opioid receptor agonist
   DG00822  Nalbuphine
 Analgesic
  DG01984  Opioid analgesics
   DG00822  Nalbuphine
Other DBs
CAS: 23277-43-2
PubChem: 7847908
ChEBI: 7455
LigandBox: D00843
NIKKAJI: J231.571H
LinkDB
KCF data

ATOM        27
            1   X   Cl   14.6606  -12.8905
            2   C1z C     6.9594  -14.2694
            3   C8y C     6.9594  -12.9454
            4   C1z C     8.1440  -14.9661
            5   C1y C     5.8445  -14.8965
            6   C1x C     8.1440  -13.6423
            7   C8y C     5.8445  -12.3183
            8   C8y C     8.1440  -12.3183
            9   C1y C     9.2589  -14.2694
            10  C1x C     8.1440  -16.2204
            11  O2x O     4.5206  -13.5725
            12  C1y C     5.8445  -16.2204
            13  C1x C    10.3737  -13.6423
            14  C8y C     5.8445  -10.9944
            15  C1x C     9.2589  -13.0151
            16  C8x C     8.1440  -10.9944
            17  N1y N    10.3737  -14.9661
            18  C1x C     6.9594  -16.9172
            19  O1a O     4.7297  -16.9172
            20  C8x C     7.0291  -10.3673
            21  O1a O     4.7297  -10.3673
            22  O1a O     9.3982  -15.8720
            23  C1b C    11.7726  -14.9661
            24  C1y C    12.4755  -16.1834
            25  C1x C    12.1154  -17.5269
            26  C1x C    13.4590  -17.8870
            27  C1x C    13.8190  -16.5434
BOND        31
            1     2   3 1
            2     2   4 1
            3     2   5 1
            4     2   6 1 #Up
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1 #Down
            10    5  12 1
            11    6  13 1
            12    7  14 1
            13    8  15 1
            14    8  16 2
            15    9  17 1 #Up
            16   10  18 1
            17   12  19 1 #Down
            18   14  20 2
            19   14  21 1
            20    7  11 1
            21    9  15 1
            22   12  18 1
            23   13  17 1
            24   16  20 1
            25    4  22 1 #Up
            26   17  23 1
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   24  27 1

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