KEGG   DRUG: D04794Help
Entry
D04794                      Drug                                   

Name
Lupitidine hydrochloride (USAN)
Formula
C21H27N5O2S. 3HCl
Exact mass
521.1186
Mol weight
522.9192
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antagonist [to histamine H2 receptors, veterinary]
Target
H2-receptor antagonist [HSA:3274] [KO:K04150]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04971  Gastric acid secretion  
 
Interaction
Drug interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    H2-receptor [HSA:3274] [KO:K04150]
     Lupitidine
      D04794  Lupitidine hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 
72716-75-7
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        32
            1   X   Cl   28.1246  -22.9939
            2   C8x C    13.7200  -17.9900
            3   C8y C    13.3000  -19.3200
            4   O2x O    14.4200  -20.1600
            5   C8y C    15.5400  -19.3200
            6   C8x C    15.1200  -17.9900
            7   C1b C    16.7300  -20.0200
            8   S2a S    17.9200  -19.3200
            9   C1b C    19.1100  -20.0200
            10  C1b C    20.3000  -19.3200
            11  N1b N    21.4900  -20.0200
            12  C8y C    22.6800  -19.3200
            13  N4x N    23.8700  -20.0200
            14  C8x C    25.1300  -19.3200
            15  C8y C    25.1300  -17.9200
            16  C8y C    23.9400  -17.2200
            17  N5x N    22.6800  -17.9200
            18  O5x O    23.9400  -15.8200
            19  C1b C    26.3200  -17.2200
            20  C8y C    27.5100  -17.9200
            21  C8x C    27.5100  -19.3200
            22  N5x N    28.7000  -20.0200
            23  C8y C    29.9600  -19.3200
            24  C8x C    29.9600  -17.9200
            25  C8x C    28.7700  -17.2200
            26  C1a C    31.1500  -20.0200
            27  N1c N    10.9200  -19.3200
            28  C1b C    12.1100  -20.0200
            29  C1a C     9.7300  -20.0200
            30  C1a C    10.9200  -17.9200
            31  X   Cl   28.1246  -22.9939
            32  X   Cl   28.1246  -22.9939
BOND        31
            1     2   3 2
            2     3   4 1
            3     4   5 1
            4     5   6 2
            5     2   6 1
            6     5   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 1
            17   12  17 2
            18   16  18 2
            19   15  19 1
            20   19  20 1
            21   20  21 2
            22   21  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 2
            26   20  25 1
            27   23  26 1
            28   27  28 1
            29   28   3 1
            30   27  29 1
            31   27  30 1
BRACKET     1    26.5300  -23.8000   26.5300  -22.0500
            1    28.7700  -22.0500   28.7700  -23.8000
            1  3
 ORIGINAL  1    1
 REPEAT    1   31  32

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