KEGG   DRUG: DelmadinoneHelp
Entry
D07783                      Drug                                   

Name
Delmadinone (INN)
Formula
C21H25ClO3
Exact mass
360.1492
Mol weight
360.8744
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02935
Efficacy
Androgen receptor antagonist
Comment
Progestin
Target
NR3C4 (AR) [HSA:367] [KO:K08557]
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07783  Delmadinone (INN)
   3-Ketosteroid receptor
    NR3C4 (AR)
     D07783  Delmadinone (INN)
BRITE hierarchy
Other DBs
CAS: 15262-77-8
PubChem: 96024481
LigandBox: D07783
NIKKAJI: J8.537E
KCF data Show

ATOM        25
            1   C1y C    24.1500  -18.6200
            2   C1y C    22.9600  -17.9200
            3   C1y C    25.2700  -17.9200
            4   C2x C    24.1500  -20.0200
            5   C1z C    21.7700  -18.6200
            6   C1x C    22.9600  -16.5900
            7   C1z C    25.3400  -16.5900
            8   C1x C    27.6500  -17.9900
            9   C2y C    22.9600  -20.6500
            10  C2y C    21.7700  -19.9500
            11  C2x C    20.5800  -17.9200
            12  C1x C    24.1500  -15.8900
            13  C1z C    26.5300  -15.8900
            14  C1a C    25.2700  -15.2600
            15  C1x C    27.7200  -16.5900
            16  C2x C    20.5800  -20.6500
            17  C2x C    19.3900  -18.6200
            18  C5x C    19.3900  -19.9500
            19  O5x O    18.2000  -20.6500
            20  X   Cl   23.0300  -22.0500
            21  C1a C    21.7700  -17.2200
            22  C5a C    26.5300  -14.4900
            23  O5a O    27.7200  -13.7900
            24  C1a C    25.2700  -13.7900
            25  O1a O    27.7200  -15.1900
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    9  10 1
            21   13  15 1
            22   17  18 1
            23    9  20 1
            24    5  21 1 #Up
            25   13  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   13  25 1 #Down

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