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Compound InformationSONAR Target prediction
Name:

beta-Estradiol

Unique Identifier:LOPAC 00900
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:C18H24O2
Molecular Weight:251.215 g/mol
X log p:6.515  (online calculus)
Lipinksi Failures1
TPSA0
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:2
Rotatable Bond Count:0
Canonical Smiles:CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O
Class:Hormone
Selectivity:Estrogen
Generic_name:Estradiol
Chemical_iupac_name:13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Drug_type:Approved Drug
Pharmgkb_id:PA449503
Kegg_compound_id:C00951
Drugbank_id:APRD00311
Melting_point:173-179 oC
H2o_solubility:3.6 mg/L
Logp:3.511
Cas_registry_number:50-28-2
Mass_spectrum:http://webbook.nist.gov/cgi/cbook.cgi?Spec=C50282&Index=0&Type=Mass&Large=on
Drug_category:Anti-menopausal Agents; Anticholesteremic Agents; Estrogens; ATC:G03CA01;
ATC:G03CA03; ATC:L02AA02; ATC:L02AA03
Indication:For the treatment of urogenital symptoms associated with post-menopausal atrophy of
the vagina (such as dryness, burning, pruritus and dyspareunia) and/or the lower
urinary tract (urinary urgency and dysuria).
Pharmacology:Estradiol, the principal intracellular human estrogen, is substantially more active
than its metabolites, estrone and estriol, at the cellular level.
Mechanism_of_action:Estradiol enters target cells freely (e.g., female organs, breasts, hypothalamus,
pituitary) and interacts with a target cell receptor. When the estrogen receptor has
bound its ligand it can enter the nucleus of the target cell, and regulate gene
transcription which leads to formation of messenger RNA. The mRNA interacts with
ribosomes to produce specific proteins that express the effect of estradiol upon the
target cell. Estrogens increase the hepatic synthesis of sex hormone binding
globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and
suppress follicle-stimulating hormone (FSH) from the anterior pituitary.
Organisms_affected:Humans and other mammals

Found: 24 nonactive as graph: single | with analogs [1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [24]
Species: 4932
Condition: HOC1
Replicates: 2
Raw OD Value: r im 0.5844±0.0113137
Normalized OD Score: sc h 1.0107±0.000277778
Z-Score: 0.4917±0.031311
p-Value: 0.622996
Z-Factor: -3.24426
Fitness Defect: 0.4732
Bioactivity Statement: Nonactive
Experimental Conditions
Library:Lopac
Plate Number and Position:7|C4
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.60 Celcius
Date:2005-11-24 YYYY-MM-DD
Plate CH Control (+):0.038825±0.00124
Plate DMSO Control (-):0.5764750000000001±0.01009
Plate Z-Factor:0.9486
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DBLink | Rows returned: 532 3 4 5 6 7 8 9 Next >> 
450 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
5757 (8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
5998 (9S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
10596 (8R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
32032 (11S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
40913 (17S)-2,4-dideuterio-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

internal high similarity DBLink | Rows returned: 3
SPE01500285 0.9697
NRB 03797 1.0000
SPE01500282 1.0000

active | Cluster 13982 | Additional Members: 12 | Rows returned: 4
SPE01500284 0.394736842105263
SPE01501179 0.366197183098592
SPE01501184 0.318181818181818
SPE01500282 0

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