KEGG   DRUG: HalopredoneHelp
Entry
D08036                      Drug                                   

Name
Halopredone (INN)
Formula
C21H25BrF2O5
Exact mass
474.0853
Mol weight
475.321
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG01376
Efficacy
Anti-inflammatory (topical), Glucocorticoid receptor partial agonist
Comment
Adrenal cortex hormone (synthetic)
Target
NR3C1 (GR) [HSA:2908] [KO:K05771]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C1 (GR)
     D08036  Halopredone (INN)
BRITE hierarchy
Other DBs
CAS: 57781-15-4
PubChem: 96024729
ChEMBL: CHEMBL3250144
LigandBox: D08036
NIKKAJI: J11.090F
LinkDB All DBs
KCF data Show

ATOM        29
            1   C2y C    23.8700  -22.0500
            2   C5x C    23.8700  -23.3800
            3   C2x C    25.0600  -24.0800
            4   C2y C    26.2500  -23.3800
            5   C1z C    26.2500  -22.0500
            6   C2x C    25.0600  -21.3500
            7   C1y C    27.4400  -24.0800
            8   C1x C    28.6300  -23.3800
            9   C1y C    28.6300  -22.0500
            10  C1z C    27.4400  -21.3500
            11  C1y C    29.8900  -21.3500
            12  C1z C    29.8900  -19.9500
            13  C1x C    28.6300  -19.1800
            14  C1y C    27.4400  -19.9500
            15  X   Br   22.6800  -21.3500
            16  O5x O    22.6800  -24.0800
            17  C1a C    26.2500  -20.6500
            18  O1a O    26.2500  -19.1800
            19  C1a C    29.8900  -18.4800
            20  X   F    27.4400  -25.4800
            21  X   F    27.4400  -22.6800
            22  C1x C    32.3149  -21.3500
            23  C1x C    32.3149  -19.9500
            24  C1z C    31.1024  -19.2500
            25  C5a C    31.1024  -17.7102
            26  O1a O    32.2979  -18.5596
            27  C1b C    29.9077  -16.9447
            28  O5a O    32.3134  -17.0477
            29  O1a O    28.6523  -17.5943
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    1  15 1
            18    2  16 2
            19    5  17 1 #Up
            20   14  18 1 #Up
            21   12  19 1 #Up
            22    7  20 1 #Up
            23   10  21 1 #Down
            24   11  22 1
            25   22  23 1
            26   23  24 1
            27   12  24 1
            28   24  25 1 #Up
            29   24  26 1 #Down
            30   25  27 1
            31   25  28 2
            32   27  29 1

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