KEGG   DRUG: Ulimorelin hydrochlorideHelp
Entry
D09982                      Drug                                   

Name
Ulimorelin hydrochloride (USAN);
Ulimorelin hydrochloride hydrate
Formula
C30H39FN4O4. HCl. H2O
Exact mass
592.2828
Mol weight
593.1297
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01338
Efficacy
Laxative, Growth hormone secretagogue receptor (GHSR) agonist
Comment
Treatment of gastrointestinal motility disorders
Target
GHSR [HSA:2693] [KO:K04284]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Ghrelin
    GHSR
     D09982  Ulimorelin hydrochloride (USAN)
BRITE hierarchy
Other DBs
CAS: 951326-02-6
PubChem: 135626703
ChEMBL: CHEMBL1923502
LigandBox: D09982
KCF data Show

ATOM        41
            1   C1y C    28.2800  -23.2400
            2   O2x O    28.2800  -24.6400
            3   N1x N    30.6600  -23.2400
            4   C1x C    29.4700  -22.5400
            5   N1y N    33.1100  -24.6400
            6   C5x C    33.1100  -23.2400
            7   C1y C    31.9200  -22.5400
            8   N1x N    33.1100  -27.4400
            9   C5x C    34.3000  -26.7400
            10  C1y C    34.3000  -25.3400
            11  C8y C    27.0200  -25.3400
            12  C8y C    27.0200  -26.7400
            13  C1x C    28.2800  -27.4400
            14  C1x C    28.2800  -28.8400
            15  C1x C    29.4700  -29.5400
            16  N1x N    30.6600  -28.8400
            17  C5x C    31.9200  -29.5400
            18  C1y C    33.1100  -28.8400
            19  C1y C    31.9200  -21.1400
            20  C1x C    32.6200  -19.8800
            21  C1x C    31.2200  -19.8800
            22  O5x O    34.3000  -22.5400
            23  C1a C    31.8500  -25.3400
            24  C1a C    27.0200  -22.5400
            25  C1a C    35.5600  -24.5700
            26  O5x O    35.5600  -27.4400
            27  C1b C    34.3000  -29.4700
            28  C8y C    34.3000  -30.8700
            29  O5x O    31.9200  -30.8700
            30  C8x C    25.8300  -24.6400
            31  C8x C    24.6400  -25.3400
            32  C8x C    24.6400  -26.7400
            33  C8x C    25.8300  -27.4400
            34  C8x C    33.0400  -31.6400
            35  C8x C    33.0400  -33.0400
            36  C8y C    34.3000  -33.7400
            37  C8x C    35.4900  -32.9700
            38  C8x C    35.4900  -31.5700
            39  X   F    34.3000  -35.0700
            40  X   Cl   28.0700  -31.9900
            41  O0  O    28.5600  -33.4600
BOND        42
            1     1   2 1
            2     3   4 1
            3     1   4 1
            4     5   6 1
            5     6   7 1
            6     3   7 1
            7     8   9 1
            8     9  10 1
            9     5  10 1
            10    2  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18   8 1
            19    7  19 1 #Up
            20   19  20 1
            21   20  21 1
            22   21  19 1
            23    6  22 2
            24    5  23 1
            25    1  24 1 #Down
            26   10  25 1 #Down
            27    9  26 2
            28   18  27 1 #Down
            29   27  28 1
            30   17  29 2
            31   11  30 1
            32   30  31 2
            33   31  32 1
            34   32  33 2
            35   12  33 1
            36   28  34 2
            37   34  35 1
            38   35  36 2
            39   36  37 1
            40   37  38 2
            41   28  38 1
            42   36  39 1

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