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Compile Data Set for Download or QSAR

Found 443 hits with Last Name = 'wu' and Initial = 'jy'   
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))
BDBM50157151
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((R)-isopr...)
Show SMILES CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149491
PNG
((2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@@H]3CCC[C@@H]3C2)cc1
Show InChI InChI=1S/C29H31NO4S/c31-23-8-4-20(5-9-23)29-28(34-26-13-10-24(32)16-27(26)35-29)19-6-11-25(12-7-19)33-15-14-30-17-21-2-1-3-22(21)18-30/h4-13,16,21-22,28-29,31-32H,1-3,14-15,17-18H2/t21-,22+,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157161
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((S)-isopr...)
Show SMILES CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149496
PNG
((2S,3R)-2-{4-[2-(2-Aza-spiro[3.3]hept-2-yl)-ethoxy...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3(CCC3)C2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-21-6-2-20(3-7-21)27-26(33-24-11-8-22(31)16-25(24)34-27)19-4-9-23(10-5-19)32-15-14-29-17-28(18-29)12-1-13-28/h2-11,16,26-27,30-31H,1,12-15,17-18H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50149488
PNG
((2S,3R)-2-{4-[(R)-2-(2-Aza-bicyclo[3.1.0]hex-2-yl)...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H]3C[C@H]23)cc1
Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26+,27-/m1/s1
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Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149508
PNG
((2S,3R)-2-{4-[2-((R)-3-Fluoro-pyrrolidin-1-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@@H](F)C2)cc1
Show InChI InChI=1S/C26H26FNO4S/c27-19-11-12-28(16-19)13-14-31-22-8-3-17(4-9-22)25-26(18-1-5-20(29)6-2-18)33-24-15-21(30)7-10-23(24)32-25/h1-10,15,19,25-26,29-30H,11-14,16H2/t19-,25+,26-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
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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Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149492
PNG
((2S,3R)-2-{4-[(1R,5S)-2-(2-Aza-bicyclo[3.1.0]hex-2...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC[C@H]3C[C@@H]23)cc1
Show InChI InChI=1S/C27H27NO4S/c29-20-5-1-18(2-6-20)27-26(32-24-10-7-21(30)16-25(24)33-27)17-3-8-22(9-4-17)31-14-13-28-12-11-19-15-23(19)28/h1-10,16,19,23,26-27,29-30H,11-15H2/t19-,23+,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149493
PNG
((2S,3R)-2-{4-[2-(9-Aza-bicyclo[3.3.1]non-9-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCCC2CCC3)cc1 |THB:24:25:28.27.29:32.33.31|
Show InChI InChI=1S/C30H33NO4S/c32-24-11-7-21(8-12-24)30-29(35-27-16-13-25(33)19-28(27)36-30)20-9-14-26(15-10-20)34-18-17-31-22-3-1-4-23(31)6-2-5-22/h7-16,19,22-23,29-30,32-33H,1-6,17-18H2/t22?,23?,29-,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149484
PNG
((2S,3R)-2-{4-[2-(4-Aza-tricyclo[4.3.1.1*3,8*]undec...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC4CC(C3)CC2C4)cc1 |TLB:35:34:32:29.28.30,THB:35:29:25.34.26.33:32,25:34:27.28.32:30,26:27:34.33.35:30,24:25:32:29.28.30|
Show InChI InChI=1S/C32H35NO4S/c34-26-5-1-24(2-6-26)32-31(37-29-10-7-27(35)18-30(29)38-32)23-3-8-28(9-4-23)36-12-11-33-19-22-14-20-13-21(15-22)17-25(33)16-20/h1-10,18,20-22,25,31-32,34-35H,11-17,19H2/t20?,21?,22?,25?,31-,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149489
PNG
((2S,3R)-2-{4-[2-(8-Aza-bicyclo[3.2.1]oct-8-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CCC3)cc1 |TLB:24:25:27.28:31.30.32|
Show InChI InChI=1S/C29H31NO4S/c31-23-10-4-20(5-11-23)29-28(34-26-15-12-24(32)18-27(26)35-29)19-6-13-25(14-7-19)33-17-16-30-21-2-1-3-22(30)9-8-21/h4-7,10-15,18,21-22,28-29,31-32H,1-3,8-9,16-17H2/t21?,22?,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157159
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrr...)
Show SMILES CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-28(2,29-15-3-4-16-29)18-32-23-12-7-19(8-13-23)26-27(20-5-9-21(30)10-6-20)34-25-17-22(31)11-14-24(25)33-26/h5-14,17,26-27,30-31H,3-4,15-16,18H2,1-2H3/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149490
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-(2-oxa-5-aza-...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC2CO3)cc1 |THB:24:25:28:31.30|
Show InChI InChI=1S/C27H27NO5S/c29-20-5-1-18(2-6-20)27-26(33-24-10-7-21(30)14-25(24)34-27)17-3-8-22(9-4-17)31-12-11-28-15-23-13-19(28)16-32-23/h1-10,14,19,23,26-27,29-30H,11-13,15-16H2/t19?,23?,26-,27+/m0/s1
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Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149497
PNG
((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.1.0]hex-3-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CC3C2)cc1
Show InChI InChI=1S/C27H27NO4S/c29-21-5-1-18(2-6-21)27-26(32-24-10-7-22(30)14-25(24)33-27)17-3-8-23(9-4-17)31-12-11-28-15-19-13-20(19)16-28/h1-10,14,19-20,26-27,29-30H,11-13,15-16H2/t19?,20?,26-,27+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157142
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-2-methyl...)
Show SMILES C[C@@H]1CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26+,27-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
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



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157164
PNG
(CHEMBL183092 | i(2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-...)
Show SMILES CC[C@@H](CN1CCCC1)Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-2-23(18-29-15-3-4-16-29)32-24-12-7-19(8-13-24)27-28(20-5-9-21(30)10-6-20)34-26-17-22(31)11-14-25(26)33-27/h5-14,17,23,27-28,30-31H,2-4,15-16,18H2,1H3/t23-,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157146
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((S)-2-methyl...)
Show SMILES C[C@H]1CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for Estrogen receptor alpha in HEK-293 cells


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50149487
PNG
((2S,3R)-2-{4-[2-(3-Aza-bicyclo[3.2.0]hept-3-yl)-et...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC3C2)cc1
Show InChI InChI=1S/C28H29NO4S/c30-22-7-3-19(4-8-22)28-27(33-25-12-9-23(31)15-26(25)34-28)18-5-10-24(11-6-18)32-14-13-29-16-20-1-2-21(20)17-29/h3-12,15,20-21,27-28,30-31H,1-2,13-14,16-17H2/t20?,21?,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98802
PNG
(US8487093, 192)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cc(ccn2)C2CCNCC2)C1=O |r|
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-9-12(5-8-19-15)11-3-6-18-7-4-11)14-2-1-13-10-21(14)17(24)22(13)28-29(25,26)27/h5,8-9,11,13-14,18H,1-4,6-7,10H2,(H,19,20,23)(H,25,26,27)/t13-,14+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98812
PNG
(US8487093, 204)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccncn2)C1=O |r|
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-3-4-12-6-13-9)8-2-1-7-5-15(8)11(18)16(7)22-23(19,20)21/h3-4,6-8H,1-2,5H2,(H,19,20,21)(H,12,13,14,17)/t7-,8+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50144849
PNG
((2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157147
PNG
((2S,3R)-2-{4-[2-(2,2-Dimethyl-pyrrolidin-1-yl)-eth...)
Show SMILES CC1(C)CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-28(2)14-3-15-29(28)16-17-32-23-11-6-19(7-12-23)26-27(20-4-8-21(30)9-5-20)34-25-18-22(31)10-13-24(25)33-26/h4-13,18,26-27,30-31H,3,14-17H2,1-2H3/t26-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149494
PNG
((2S,3R)-2-{4-[2-(7-Aza-bicyclo[2.2.1]hept-7-yl)-et...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C3CCC2CC3)cc1 |TLB:24:25:27.28:31.30|
Show InChI InChI=1S/C28H29NO4S/c30-22-9-1-19(2-10-22)28-27(33-25-14-11-23(31)17-26(25)34-28)18-3-12-24(13-4-18)32-16-15-29-20-5-6-21(29)8-7-20/h1-4,9-14,17,20-21,27-28,30-31H,5-8,15-16H2/t20?,21?,27-,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157157
PNG
((2S,3R)-2-{4-[2-((R)-3-Ethyl-pyrrolidin-1-yl)-etho...)
Show SMILES CC[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H31NO4S/c1-2-19-13-14-29(18-19)15-16-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-17-23(31)9-12-25(26)33-27/h3-12,17,19,27-28,30-31H,2,13-16,18H2,1H3/t19-,27+,28-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149485
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[(6R,7S)-2-(octa...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2C[C@H]3CCCC[C@H]3C2)cc1
Show InChI InChI=1S/C30H33NO4S/c32-24-9-5-21(6-10-24)30-29(35-27-14-11-25(33)17-28(27)36-30)20-7-12-26(13-8-20)34-16-15-31-18-22-3-1-2-4-23(22)19-31/h5-14,17,22-23,29-30,32-33H,1-4,15-16,18-19H2/t22-,23+,29-,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157163
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((S)-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+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157150
PNG
((2S,3R)-2-{4-[2-(3,3-Dimethyl-pyrrolidin-1-yl)-eth...)
Show SMILES CC1(C)CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C28H31NO4S/c1-28(2)13-14-29(18-28)15-16-32-23-10-5-19(6-11-23)26-27(20-3-7-21(30)8-4-20)34-25-17-22(31)9-12-24(25)33-26/h3-12,17,26-27,30-31H,13-16,18H2,1-2H3/t26-,27+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER beta


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human estrogen receptor beta


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human estrogen receptor 2 using tritiated estradiol incubated for 3 hr


Bioorg Med Chem Lett 15: 3912-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.089
BindingDB Entry DOI: 10.7270/Q2DV1JDB
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER beta


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98861
PNG
(US8487093, 7)
Show SMILES COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1 |r|
Show InChI InChI=1S/C13H16N4O7S/c1-23-11-6-8(4-5-14-11)15-12(18)10-3-2-9-7-16(10)13(19)17(9)24-25(20,21)22/h4-6,9-10H,2-3,7H2,1H3,(H,14,15,18)(H,20,21,22)/t9?,10-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor beta was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157152
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-1-pyrrolidi...)
Show SMILES CC[C@H](CN1CCCC1)Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C28H31NO4S/c1-2-23(18-29-15-3-4-16-29)32-24-12-7-19(8-13-24)27-28(20-5-9-21(30)10-6-20)34-26-17-22(31)11-14-25(26)33-27/h5-14,17,23,27-28,30-31H,2-4,15-16,18H2,1H3/t23-,27+,28-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50149486
PNG
((2S,3R)-2-{4-[2-(8-Aza-spiro[4.5]dec-8-yl)-ethoxy]...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCC3(CCCC3)CC2)cc1
Show InChI InChI=1S/C31H35NO4S/c33-24-7-3-23(4-8-24)30-29(36-27-12-9-25(34)21-28(27)37-30)22-5-10-26(11-6-22)35-20-19-32-17-15-31(16-18-32)13-1-2-14-31/h3-12,21,29-30,33-34H,1-2,13-20H2/t29-,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98792
PNG
(US8487093, 180)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccccn2)C1=O |r|
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-10-3-1-2-6-13-10)9-5-4-8-7-15(9)12(18)16(8)22-23(19,20)21/h1-3,6,8-9H,4-5,7H2,(H,13,14,17)(H,19,20,21)/t8-,9+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)


BindingDB Entry DOI: 10.7270/Q2057DKK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50149495
PNG
((2S,3R)-2-{4-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-eth...)
Show SMILES Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC3CCC2CC3)cc1 |wD:7.7,17.20,(2.33,3.78,;.99,3,;1.01,1.46,;-.33,.7,;-1.64,1.46,;-1.66,2.98,;-.35,3.76,;-2.98,.7,;-4.32,1.46,;-5.66,.67,;-6.97,1.43,;-8.31,.67,;-9.65,1.43,;-8.31,-.87,;-6.97,-1.63,;-5.63,-.87,;-4.32,-1.63,;-2.98,-.87,;-1.64,-1.63,;-.33,-.84,;1.01,-1.63,;1.01,-3.14,;2.35,-3.9,;3.68,-3.14,;3.68,-1.6,;5.07,-.79,;5.85,.55,;7.67,1.46,;9.38,.53,;8.56,-.73,;6.81,.23,;6.75,1.71,;7.59,2.65,;-.32,-3.93,;-1.64,-3.17,)|
Show InChI InChI=1S/C29H31NO4S/c31-23-9-3-21(4-10-23)29-28(34-26-14-11-24(32)17-27(26)35-29)20-5-12-25(13-6-20)33-16-15-30-18-19-1-7-22(30)8-2-19/h3-6,9-14,17,19,22,28-29,31-32H,1-2,7-8,15-16,18H2/t19?,22?,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3861-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.074
BindingDB Entry DOI: 10.7270/Q2C24VW7
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human recombinant Estrogen receptor alpha was determined


J Med Chem 47: 2171-5 (2004)


Article DOI: 10.1021/jm034243o
BindingDB Entry DOI: 10.7270/Q2XK8F08
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding potency for human ER alpha


Bioorg Med Chem Lett 14: 3865-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.073
BindingDB Entry DOI: 10.7270/Q279444V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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