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Compile Data Set for Download or QSAR

Found 5 hits from Bayer Health Care   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50247676
PNG
(CHEMBL454173 | zearalenone)
Show SMILES C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
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Article
PubMed
n/an/an/an/a 110n/an/an/an/a



Bayer Health Care

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) by fluorescence polarization assay


J Nat Prod 66: 829-37 (2003)


Article DOI: 10.1021/np020556v
BindingDB Entry DOI: 10.7270/Q24F1QH4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM32019
PNG
((11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[...)
Show SMILES C[C@H]1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
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KEGG
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PubMed
n/an/an/an/a 660n/an/an/an/a



Bayer Health Care

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) by fluorescence polarization assay


J Nat Prod 66: 829-37 (2003)


Article DOI: 10.1021/np020556v
BindingDB Entry DOI: 10.7270/Q24F1QH4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50250613
PNG
(13-beta-hydroxyestradiol | CHEMBL499812 | Estradio...)
Show SMILES O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12O
Show InChI InChI=1S/C17H22O3/c18-11-2-4-12-10(9-11)1-3-14-13(12)7-8-17(20)15(14)5-6-16(17)19/h2,4,9,13-16,18-20H,1,3,5-8H2/t13-,14-,15+,16+,17-/m1/s1
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PubMed
n/an/an/an/a 19n/an/an/an/a



Bayer Health Care

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) by fluorescence polarization assay


J Nat Prod 66: 829-37 (2003)


Article DOI: 10.1021/np020556v
BindingDB Entry DOI: 10.7270/Q24F1QH4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50250268
PNG
(CHEMBL491510 | beta-zearalanol)
Show SMILES C[C@H]1CCC[C@@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1
UniProtKB/SwissProt

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KEGG
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Article
PubMed
n/an/an/an/a 220n/an/an/an/a



Bayer Health Care

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) by fluorescence polarization assay


J Nat Prod 66: 829-37 (2003)


Article DOI: 10.1021/np020556v
BindingDB Entry DOI: 10.7270/Q24F1QH4
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
KEGG
PC cid
PC sid
PDB
UniChem

Patents


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Article
PubMed
n/an/an/an/a 24n/an/an/an/a



Bayer Health Care

Curated by ChEMBL


Assay Description
Agonist activity at ERbeta (unknown origin) by fluorescence polarization assay


J Nat Prod 66: 829-37 (2003)


Article DOI: 10.1021/np020556v
BindingDB Entry DOI: 10.7270/Q24F1QH4
More data for this
Ligand-Target Pair