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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50034223   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM50157160
PNG
((2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157166
PNG
((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157143
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-2-pyrrolidi...)
Show SMILES CC[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-2-21(29-15-3-4-16-29)18-32-24-12-7-19(8-13-24)27-28(20-5-9-22(30)10-6-20)34-26-17-23(31)11-14-25(26)33-27/h5-14,17,21,27-28,30-31H,2-4,15-16,18H2,1H3/t21-,27-,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157149
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-3-methyl-2-...)
Show SMILES CC(C)[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28+,29-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157162
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-methyl-4...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19+,27-,28+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157144
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-2-pyrrolidi...)
Show SMILES CC[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-2-21(29-15-3-4-16-29)18-32-24-12-7-19(8-13-24)27-28(20-5-9-22(30)10-6-20)34-26-17-23(31)11-14-25(26)33-27/h5-14,17,21,27-28,30-31H,2-4,15-16,18H2,1H3/t21-,27+,28-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157156
PNG
((2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2S)-2-PYRROLID...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157165
PNG
((2S,3R)-3-(4-HYDROXYPHENYL)-2-(4-{[(2R)-2-PYRROLID...)
Show SMILES C[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157145
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-3-methyl...)
Show SMILES C[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C27H29NO4S/c1-18-12-13-28(17-18)14-15-31-23-9-4-19(5-10-23)26-27(20-2-6-21(29)7-3-20)33-25-16-22(30)8-11-24(25)32-26/h2-11,16,18,26-27,29-30H,12-15,17H2,1H3/t18-,26+,27-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of ERalpha


Bioorg Med Chem Lett 21: 7298-305 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.036
BindingDB Entry DOI: 10.7270/Q2XW4K66
More data for this
Ligand-Target Pair