REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/224 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for relative binding affinity to estrogen receptor. Q13-418a-0021. Molcode Ltd., 2009.

68 compounds | Property logER-RBA: Estrogen receptor binding in rat uterine cytosol [%]

ID Name logER-RBA Details
1 Phenol, 4-(phenylmethoxy)- -3.44 View
2 4-Methylphenol -4.5 View
3 heptyl 4-hydroxybenzoate -2.09 View
4 Benzoic acid, 4-hydroxy-, ethyl ester -3.22 View
5 (6alpha,8alpha,9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,6,17-triol -0.15 View
6 4-ethylphenol -4.17 View
7 4,4-bis(4-hydroxyphenyl)pentanoic acid -3.13 View
8 Fulvestrant i 1.16 View
9 (2,4-dihydroxyphenyl)(phenyl)methanone -2.61 View
10 4-(1,1,3,3-tetramethylbutyl)phenol -1.82 View
11 1,1a,3,3a,4,5,5,5a,5b,6-Decachlorooctahydro-1,3,4-metheno-2H-cyclobuta[cd]pentalen-2-one -1.89 View
12 4H-1-Benzopyran-4-one, 3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- -4.09 View
13 4-octylphenol -2.31 View
14 (2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one -2.55 View
15 Phenol, 4,4'-(2,2,2-trichloroethylidene)bis- -0.6 View
16 (8alpha,9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-2,3,17-triol 1.47 View
17 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)- -0.36 View
18 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one -0.05 View
19 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy- -3.09 View
20 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one -1.65 View
21 1,2-Benzenediol, 4,4'-(2,3-dimethyl-1,4-butanediyl)bis- -1.51 View
22 (8alpha,9beta,13alpha,14beta,16beta,17alpha)-estra-1,3,5(10)-triene-3,16,17-triol 0.99 View
23 (8alpha,9beta,13alpha,14beta,17alpha)-estra-1,3,5(10)-triene-3,17-diol 0.49 View
24 (2S)-2-ethylhexyl 4-hydroxybenzoate -1.74 View
25 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one -1.61 View
26 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one -1.55 View
27 (5beta,8alpha,9beta,10alpha,17beta)-17-hydroxyandrostan-3-one -2.89 View
28 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy- -2.35 View
29 Estra-1,3,5(10)-trien-17-one, 3-hydroxy- 0.86 View
30 (8alpha,9beta,13alpha,14beta)-estra-1,3,5(10)-trien-3-ol 1.14 View
31 Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis- 2.6 View
32 19-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17.alpha.)- 2.28 View
33 [1,1'-Biphenyl]-3-ol -3.44 View
34 Benzene, 1,1',1''-(1-ethenyl-2-ylidene)tris- -2.78 View
35 Phenol, 4-chloro-3-methyl- -3.38 View
36 4-(1-methyl-1-phenylethyl)phenol -2.3 View
37 2,5-Cyclohexadien-1-one, 4-[bis(4-hydroxyphenyl)methylene]- -1.5 View
38 3-ethylphenol -3.87 View
39 Phenol, 4,4'-methylenebis- -3.02 View
40 4-(2-phenylethyl)phenol -2.69 View
41 Phenol, 4,4'-(1,2-ethenediyl)bis- -0.55 View
42 2-chloro-4-methylphenol -3.66 View
43 4-{(1Z)-1-[{4-[2-(dimethylamino)ethoxy]phenyl}(phenyl)methylene]propyl}phenol 2.24 View
44 19-Norpregn-5(10)-en-20-yn-3-one, 17-hydroxy-, (17.alpha.)- -0.67 View
45 (8alpha,9beta,13alpha,14beta,17alpha)-17-ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol 0.35 View
46 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one -1.87 View
47 Benzene, 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]- -2.85 View
48 Phenol, 4,4'-(1-methylethylidene)bis- -2.11 View
49 Benzoic acid, 4-hydroxy-, butyl ester i -3.07 View
50 4-(1,1-dimethylpropyl)phenol -3.26 View
51 Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis- 1.57 View
52 2-sec-butylphenol -3.54 View
53 3-chlorobiphenyl-4-ol -2.77 View
54 [1,1'-Biphenyl]-4-ol -3.04 View
55 propyl 4-hydroxybenzoate -3.22 View
56 Benzoic acid, 4-hydroxy-, phenylmethyl ester -2.54 View
57 Phenol, 4,4'-sulfonylbis- i -3.07 View
58 2-Propen-1-one, 1,3-diphenyl- -2.82 View
59 Phenol, 2,2'-methylenebis[4-chloro- -2.45 View
60 4-(1,1-dimethylethyl)phenol -3.61 View
61 sec-butylbenzene i -3.37 View
62 methyl 4-hydroxybenzoate -3.44 View
63 4-dodecylphenol -1.73 View
64 Phenol, 4-(heptyloxy)- -2.88 View
65 Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis- -3.25 View
66 Phenol, 4-chloro-2-methyl- -3.67 View
67 Estra-1,3,5(10)-trien-17-ol, (17.beta.)- -0.3 View
68 (2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one -2.43 View

Bibliography

  1. Fang, H.; Tong, W.; Shi, L. M.; Blair, R.; Perkins, R.; Branham, W.; Hass, B. S.; Xie, Q.; Dial, S. L.; Moland, C. L.; al, e. Structure−Activity Relationships for a Large Diverse Set of Natural, Synthetic, and Environmental Estrogens. Chemical Research in Toxicology 2001, 14, 280–294. http://dx.doi.org/10.1021/tx000208y

  2. Blair, R. M. The Estrogen Receptor Relative Binding Affinities of 188 Natural and Xenochemicals: Structural Diversity of Ligands. Toxicological Sciences 2000, 54, 138–153. http://dx.doi.org/10.1093/toxsci/54.1.138

  3. Branham, W. S.; Dial, S. L.; Moland, C. L.; Hass, B. S.; Blair, R. M.; Fang, H.; Shi, L.; Tong, W.; Perkins, R. G.; Sheehan, D. M. Phytoestrogens and Mycoestrogens Bind to the Rat Uterine Estrogen Receptor. The Journal of Nutrition 2002, 132, 658–664. http://dx.doi.org/10.1093/jn/132.4.658

  4. Distributed Structure-Searchable Toxicity (DSSTox) Public Database Network. http://www.epa.gov/NCCT/dsstox/sdf_nctrer.html.