KEGG   DRUG: Nalbuphine hydrochlorideHelp
Entry
D00843                      Drug                                   

Name
Nalbuphine hydrochloride (USAN);
Nubain (TN)
Product
  Generic
Formula
C21H27NO4. HCl
Exact mass
393.1707
Mol weight
393.9043
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01564  Opioid receptor agonist
  DG01562  kappa-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
Drug 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)
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>
BRITE hierarchy
Other DBs
CAS: 23277-43-2
PubChem: 7847908
ChEBI: 7455
ChEMBL: CHEMBL1201132 CHEMBL2373637
DrugBank: DB00844
LigandBox: D00843
NIKKAJI: J231.571H
LinkDB All DBs
KCF data Show

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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