KEGG   DRUG: ClometheroneHelp
Entry
D03551                      Drug                                   

Name
Clometherone (USAN/INN)
Formula
C22H31ClO2
Exact mass
362.2013
Mol weight
362.9333
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Efficacy
Androgen receptor antagonist, Estrogen receptor antagonist
Comment
progestin
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
NR3C4 (AR) [HSA:367] [KO:K08557]
  Pathway
hsa04915  Estrogen signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D03551  Clometherone (USAN/INN)
   3-Ketosteroid receptor
    NR3C4 (AR)
     D03551  Clometherone (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 5591-27-5
PubChem: 47205858
ChEMBL: CHEMBL2105974
LigandBox: D03551
NIKKAJI: J8.019E
KCF data Show

ATOM        25
            1   C1y C    21.2685  -12.2684
            2   C1z C    20.1501  -12.8989
            3   C1y C    22.3760  -12.9155
            4   C5a C    21.2576  -10.9746
            5   C1y C    20.1444  -14.1875
            6   C1x C    19.0480  -12.2520
            7   C1a C    20.1337  -11.6106
            8   C1x C    22.3707  -14.1984
            9   C1a C    20.1282  -10.3221
            10  O5a O    22.3707  -10.3165
            11  C1y C    19.0261  -14.8290
            12  C1x C    17.9240  -12.8826
            13  C1y C    17.9131  -14.1709
            14  C1x C    19.0261  -16.1175
            15  C1z C    16.7944  -14.8180
            16  C1y C    17.9021  -16.7645
            17  C2y C    16.7891  -16.1066
            18  C1x C    15.6817  -14.1656
            19  C1a C    16.7837  -13.5240
            20  C2x C    15.6817  -16.7589
            21  C1x C    14.5577  -14.8180
            22  C5x C    14.5577  -16.1066
            23  O5x O    13.4209  -16.7612
            24  C1a C    23.5247  -12.2594
            25  X   Cl   17.8947  -18.1335
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 1
            12   11  13 1
            13   11  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   15  19 1 #Up
            19   17  20 2
            20   18  21 1
            21   20  22 1
            22    5   8 1
            23   12  13 1
            24   16  17 1
            25   21  22 1
            26   22  23 2 #Up
            27    3  24 1 #Down
            28   16  25 1 #Down

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