KEGG   DRUG: Ecalcidene
Entry
D03930                      Drug                                   
Name
Ecalcidene (USAN/INN)
Formula
C29H45NO3
Exact mass
455.3399
Mol weight
455.67
Structure
Class
Gastrointestinal agent
 DG01607  Vitamin D derivatives
Efficacy
Antipsoriatic, Vitamin D receptor agonist
Comment
Vitamin D analog
Treatment of psoriasis
Target
NR1I1 (VDR) [HSA:7421] [KO:K08539]
  Pathway
hsa04961  Endocrine and other factor-regulated calcium reabsorption
Interaction
Brite
Drug groups [BR:br08330]
 Gastrointestinal agent
  DG01607  Vitamin D derivatives
   D03930  Ecalcidene
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D03930  Ecalcidene (USAN/INN)
Other DBs
CAS: 150337-94-3
PubChem: 47205918
LigandBox: D03930
LinkDB
KCF data

ATOM        33
            1   C1x C    23.6871  -15.5816
            2   C1y C    22.2882  -15.6368
            3   C1x C    21.5759  -16.7709
            4   C1y C    22.2625  -17.9899
            5   C2y C    23.6614  -18.0047
            6   C2y C    24.3737  -16.8005
            7   C2a C    24.3589  -19.2424
            8   C2b C    25.7752  -16.7874
            9   C2b C    26.9699  -16.0975
            10  O1a O    21.5391  -19.2126
            11  O1a O    21.6015  -14.3480
            12  C2y C    26.9701  -14.6890
            13  C1y C    28.1606  -14.0015
            14  C1z C    28.1605  -12.6025
            15  C1x C    26.9489  -11.9031
            16  C1x C    25.7584  -12.5905
            17  C1x C    25.7585  -13.9896
            18  C1x C    29.4912  -14.4337
            19  C1x C    30.3135  -13.3019
            20  C1y C    29.4911  -12.1701
            21  C1a C    28.1605  -11.2035
            22  C1c C    29.4966  -10.7754
            23  C1b C    30.7396  -10.0689
            24  C1a C    28.3023  -10.0747
            25  C1b C    31.9701  -10.7909
            26  C5a C    33.1741  -10.1069
            27  N1y N    34.4022  -10.8279
            28  O5a O    33.1840   -8.7059
            29  C1x C    34.3921  -12.2290
            30  C1x C    35.5986  -12.9372
            31  C1x C    36.8152  -12.2464
            32  C1x C    36.8253  -10.8454
            33  C1x C    35.6187  -10.1372
BOND        36
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     5   7 2
            8     6   8 2
            9     8   9 1
            10    4  10 1 #Up
            11    2  11 1 #Down
            12    9  12 2
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   12  17 1
            19   13  18 1
            20   18  19 1
            21   19  20 1
            22   14  20 1
            23   14  21 1 #Up
            24   20  22 1
            25   22  23 1
            26   22  24 1 #Up
            27   23  25 1
            28   25  26 1
            29   26  27 1
            30   26  28 2
            31   27  29 1
            32   29  30 1
            33   30  31 1
            34   31  32 1
            35   32  33 1
            36   27  33 1

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