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Compile Data Set for Download or QSAR

Found 87 hits Enz. Inhib. hit(s) with all data for entry = 731   
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
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288677
PNG
(US10087191, Example 94)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
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US Patent
n/an/a 0.0400n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288659
PNG
(US10087191, Example 74)
Show SMILES C[C@@H]1Cc2c(oc3cccc(F)c23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C25H23F4NO3/c1-13-9-15-21-16(26)5-4-6-19(21)33-24(15)23(30(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(31)32/h4-8,10-11,13,23H,9,12H2,1-3H3,(H,31,32)/b8-7+/t13-,23-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288672
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2c(oc3ccc(cc23)-c2cnn(C)c2)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C29H28F3N3O3/c1-16-9-21-20-12-18(19-13-33-34(4)14-19)6-7-24(20)38-28(21)27(35(16)15-29(2,3)32)26-22(30)10-17(11-23(26)31)5-8-25(36)37/h5-8,10-14,16,27H,9,15H2,1-4H3,(H,36,37)/b8-5+
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n/an/a 0.210n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288680
PNG
(US10087191, Example 97)
Show SMILES CCn1cc(cn1)-c1ccc2oc3[C@H](N(CC(C)(C)F)[C@H](C)Cc3c2c1)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C30H30F3N3O3/c1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b9-6+/t17-,28-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288611
PNG
( (E)-3-(4-((1S,3R)-6-(1-(difluoromethyl)-1H-pyrazo...)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(c1)C(F)F |r|
Show InChI InChI=1S/C27H26F5N3O2/c1-15-8-18-11-17(19-12-33-35(13-19)26(30)31)5-6-20(18)25(34(15)14-27(2,3)32)24-21(28)9-16(10-22(24)29)4-7-23(36)37/h4-7,9-13,15,25-26H,8,14H2,1-3H3,(H,36,37)/b7-4+/t15-,25+/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288653
PNG
(US10087191, Example 68)
Show SMILES C[C@@H]1Cc2c(oc3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C25H24F3NO3/c1-14-10-17-16-6-4-5-7-20(16)32-24(17)23(29(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(30)31/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,30,31)/b9-8+/t14-,23-/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288605
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)C#Cc1cnn(C)c1
Show InChI InChI=1S/C29H28F3N3O2/c1-18-11-22-12-19(5-6-21-15-33-34(4)16-21)7-9-23(22)28(35(18)17-29(2,3)32)27-24(30)13-20(14-25(27)31)8-10-26(36)37/h7-10,12-16,18,28H,11,17H2,1-4H3,(H,36,37)/b10-8+
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n/an/a 0.320n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288616
PNG
(US10087191, Example 21)
Show SMILES CCn1cc(cn1)-c1ccc2[C@H](N(CC(C)(C)F)[C@H](C)Cc2c1)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C28H30F3N3O2/c1-5-33-15-21(14-32-33)19-7-8-22-20(13-19)10-17(2)34(16-28(3,4)31)27(22)26-23(29)11-18(12-24(26)30)6-9-25(35)36/h6-9,11-15,17,27H,5,10,16H2,1-4H3,(H,35,36)/b9-6+/t17-,27+/m1/s1
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n/an/a 0.320n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288643
PNG
(US10087191, Example 57)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(C)c1 |r|
Show InChI InChI=1S/C27H28F3N3O2/c1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35/h5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35)/b8-5+/t16-,26+/m1/s1
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n/an/a 0.330n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288673
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2c(oc3ccc(cc23)-c2cccnc2)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C30H27F3N2O3/c1-17-11-22-21-14-19(20-5-4-10-34-15-20)7-8-25(21)38-29(22)28(35(17)16-30(2,3)33)27-23(31)12-18(13-24(27)32)6-9-26(36)37/h4-10,12-15,17,28H,11,16H2,1-3H3,(H,36,37)/b9-6+
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n/an/a 0.360n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288675
PNG
((E)-3-(3,5-difluoro-4-((6S,8R/6R,8S)-(7-isobutyl-8...)
Show SMILES CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 0.430n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288658
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-5-fluoro-2-(2...)
Show SMILES CC1Cc2c(oc3cccc(F)c23)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H23F4NO3/c1-13-9-15-21-16(26)5-4-6-19(21)33-24(15)23(30(13)12-25(2,3)29)22-17(27)10-14(11-18(22)28)7-8-20(31)32/h4-8,10-11,13,23H,9,12H2,1-3H3,(H,31,32)/b8-7+
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n/an/a 0.450n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288619
PNG
(US10087191, Example 25)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnnc1 |r|
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n/an/a 0.510n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288684
PNG
((E)-3-(4-((6R,8R/6S,8S)-7-isobutyl-8-methyl-6,7,8,...)
Show SMILES CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1ccc(\C=C\C(O)=O)cc1
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n/an/a 0.640n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288608
PNG
((E)-3-(3,5-difluoro-4-((1S,3R)-2-(2-fluoro-2-methy...)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnc(C)s1 |r|
Show InChI InChI=1S/C27H27F3N2O2S/c1-15-9-19-12-18(23-13-31-16(2)35-23)6-7-20(19)26(32(15)14-27(3,4)30)25-21(28)10-17(11-22(25)29)5-8-24(33)34/h5-8,10-13,15,26H,9,14H2,1-4H3,(H,33,34)/b8-5+/t15-,26+/m1/s1
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n/an/a 0.640n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288601
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(O)ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+
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n/an/a 0.720n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288602
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2c(oc3ccccc23)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H24F3NO3/c1-14-10-17-16-6-4-5-7-20(16)32-24(17)23(29(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(30)31/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,30,31)/b9-8+
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n/an/a 0.730n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288656
PNG
(US10087191, Example 71)
Show SMILES C[C@@H]1Cc2cc3OCOc3cc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C24H24F3NO4/c1-13-6-15-9-19-20(32-12-31-19)10-16(15)23(28(13)11-24(2,3)27)22-17(25)7-14(8-18(22)26)4-5-21(29)30/h4-5,7-10,13,23H,6,11-12H2,1-3H3,(H,29,30)/b5-4+/t13-,23+/m1/s1
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n/an/a 0.740n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288436
PNG
((E)-3-(3,5-difluoro-4-((5S,7R/5R,7S)-6-(2-fluoro-2...)
Show SMILES CC1Cc2cc3OCOc3cc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C24H24F3NO4/c1-13-6-15-9-19-20(32-12-31-19)10-16(15)23(28(13)11-24(2,3)27)22-17(25)7-14(8-18(22)26)4-5-21(29)30/h4-5,7-10,13,23H,6,11-12H2,1-3H3,(H,29,30)/b5-4+
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n/an/a 0.770n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288655
PNG
((E)-3-(3,5-difluoro-4-((6S,8R/6R,8S)-7-(2-fluoro-2...)
Show SMILES CC1Cc2c(ccc3[nH]ncc23)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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US Patent
n/an/a 0.770n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288642
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(C)c1
Show InChI InChI=1S/C27H28F3N3O2/c1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35/h5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35)/b8-5+
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US Patent
n/an/a 0.820n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288644
PNG
((E)-3-(4-((1S,3R/1R,3S)-6-(1-cyclopropyl-1H-pyrazo...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(c1)C1CC1
Show InChI InChI=1S/C29H30F3N3O2/c1-17-10-20-13-19(21-14-33-35(15-21)22-6-7-22)5-8-23(20)28(34(17)16-29(2,3)32)27-24(30)11-18(12-25(27)31)4-9-26(36)37/h4-5,8-9,11-15,17,22,28H,6-7,10,16H2,1-3H3,(H,36,37)/b9-4+
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US Patent
n/an/a 0.840n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288681
PNG
(US10087191, Example 98)
Show SMILES CC(C)CN1[C@H](C)Cc2cc(ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F)-c1ccc2cnccc2c1 |r|
Show InChI InChI=1S/C32H30F2N2O2/c1-19(2)18-36-20(3)12-26-16-23(22-5-6-25-17-35-11-10-24(25)15-22)7-8-27(26)32(36)31-28(33)13-21(14-29(31)34)4-9-30(37)38/h4-11,13-17,19-20,32H,12,18H2,1-3H3,(H,37,38)/b9-4+/t20-,32+/m1/s1
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US Patent
n/an/a 0.850n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288615
PNG
((E)-3-(4-((1S,3R/1R,3S)-6-(1-ethyl-1H-pyrazol -4-y...)
Show SMILES CCn1cc(cn1)-c1ccc2C(N(CC(C)(C)F)C(C)Cc2c1)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C28H30F3N3O2/c1-5-33-15-21(14-32-33)19-7-8-22-20(13-19)10-17(2)34(16-28(3,4)31)27(22)26-23(29)11-18(12-24(26)30)6-9-25(35)36/h6-9,11-15,17,27H,5,10,16H2,1-4H3,(H,35,36)/b9-6+
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n/an/a 0.860n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288633
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-5-fluoro-2-(2...)
Show SMILES CC1Cc2c(F)c(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(C)c1
Show InChI InChI=1S/C27H27F4N3O2/c1-15-9-20-19(7-6-18(25(20)30)17-12-32-33(4)13-17)26(34(15)14-27(2,3)31)24-21(28)10-16(11-22(24)29)5-8-23(35)36/h5-8,10-13,15,26H,9,14H2,1-4H3,(H,35,36)/b8-5+
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US Patent
n/an/a 0.870n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288650
PNG
(US10087191, Example 64)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1ccc2ncccc2c1 |r|
Show InChI InChI=1S/C32H29F3N2O2/c1-19-13-24-17-21(22-8-10-28-23(16-22)5-4-12-36-28)7-9-25(24)31(37(19)18-32(2,3)35)30-26(33)14-20(15-27(30)34)6-11-29(38)39/h4-12,14-17,19,31H,13,18H2,1-3H3,(H,38,39)/b11-6+/t19-,31+/m1/s1
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n/an/a 1.07n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288613
PNG
((E)-3-(4-((1S,3R/1R,3S)-6-(1-ethyl-1H-pyrazol-4-yl...)
Show SMILES CCn1cc(cn1)-c1cc2CC(C)N(CC(C)(C)F)C(c2cc1F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C28H29F4N3O2/c1-5-34-14-19(13-33-34)20-11-18-8-16(2)35(15-28(3,4)32)27(21(18)12-22(20)29)26-23(30)9-17(10-24(26)31)6-7-25(36)37/h6-7,9-14,16,27H,5,8,15H2,1-4H3,(H,36,37)/b7-6+
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US Patent
n/an/a 1.17n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288671
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2c(oc3ccc(cc23)-c2cn[nH]c2)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
PDB

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n/an/a 1.22n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288603
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2c(sc3ccccc23)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H24F3NO2S/c1-14-10-17-16-6-4-5-7-20(16)32-24(17)23(29(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(30)31/h4-9,11-12,14,23H,10,13H2,1-3H3,(H,30,31)/b9-8+
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n/an/a 1.25n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288607
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnc(C)s1
Show InChI InChI=1S/C27H27F3N2O2S/c1-15-9-19-12-18(23-13-31-16(2)35-23)6-7-20(19)26(32(15)14-27(3,4)30)25-21(28)10-17(11-22(25)29)5-8-24(33)34/h5-8,10-13,15,26H,9,14H2,1-4H3,(H,33,34)/b8-5+
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n/an/a 1.26n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288685
PNG
((E)-3-(4-((6S,8R/6R,8S)-7-cyclopentyl-8-methyl-6,7...)
Show SMILES CC1Cc2c(ccc3[nH]ncc23)C(N1C1CCCC1)c1c(F)cc(\C=C\C(O)=O)cc1F
PDB

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n/an/a 1.32n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288612
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-7-fluoro-2-(2...)
Show SMILES CC1Cc2cc(-c3cnn(C)c3)c(F)cc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C27H27F4N3O2/c1-15-7-17-10-19(18-12-32-33(4)13-18)21(28)11-20(17)26(34(15)14-27(2,3)31)25-22(29)8-16(9-23(25)30)5-6-24(35)36/h5-6,8-13,15,26H,7,14H2,1-4H3,(H,35,36)/b6-5+
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n/an/a 1.36n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288660
PNG
((E)-3-(4-((1R,3R/1S,3S)-6-(1-ethyl-1H-pyrazol-4-yl...)
Show SMILES CCn1cc(cn1)-c1ccc2oc3C(N(CC(C)(C)F)C(C)Cc3c2c1)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C30H30F3N3O3/c1-5-35-15-20(14-34-35)19-7-8-25-21(13-19)22-10-17(2)36(16-30(3,4)33)28(29(22)39-25)27-23(31)11-18(12-24(27)32)6-9-26(37)38/h6-9,11-15,17,28H,5,10,16H2,1-4H3,(H,37,38)/b9-6+
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n/an/a 1.39n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288623
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CNC(=O)COc1ccc2C(N(CC(C)(C)F)C(C)Cc2c1)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H29F3N2O4/c1-15-9-17-12-18(35-13-22(32)30-4)6-7-19(17)25(31(15)14-26(2,3)29)24-20(27)10-16(11-21(24)28)5-8-23(33)34/h5-8,10-12,15,25H,9,13-14H2,1-4H3,(H,30,32)(H,33,34)/b8-5+
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n/an/a 1.45n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288635
PNG
((E)-3-(4-((1S,3R/1R,3S)-6-(1-ethyl-1H-pyrazol-4-yl...)
Show SMILES CCn1cc(cn1)-c1ccc2C(N(CC(C)(C)F)C(C)Cc2c1F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C28H29F4N3O2/c1-5-34-14-18(13-33-34)19-7-8-20-21(26(19)31)10-16(2)35(15-28(3,4)32)27(20)25-22(29)11-17(12-23(25)30)6-9-24(36)37/h6-9,11-14,16,27H,5,10,15H2,1-4H3,(H,36,37)/b9-6+
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n/an/a 1.5n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288614
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CCCn1cc(cn1)-c1ccc2C(N(CC(C)(C)F)C(C)Cc2c1)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C29H32F3N3O2/c1-5-10-34-16-22(15-33-34)20-7-8-23-21(14-20)11-18(2)35(17-29(3,4)32)28(23)27-24(30)12-19(13-25(27)31)6-9-26(36)37/h6-9,12-16,18,28H,5,10-11,17H2,1-4H3,(H,36,37)/b9-6+
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n/an/a 1.52n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288618
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnnc1
PDB

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n/an/a 1.59n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288649
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1ccc2ncccc2c1
Show InChI InChI=1S/C32H29F3N2O2/c1-19-13-24-17-21(22-8-10-28-23(16-22)5-4-12-36-28)7-9-25(24)31(37(19)18-32(2,3)35)30-26(33)14-20(15-27(30)34)6-11-29(38)39/h4-12,14-17,19,31H,13,18H2,1-3H3,(H,38,39)/b11-6+
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n/an/a 1.70n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288636
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(CCF)c1
Show InChI InChI=1S/C28H29F4N3O2/c1-17-10-20-13-19(21-14-33-34(15-21)9-8-29)5-6-22(20)27(35(17)16-28(2,3)32)26-23(30)11-18(12-24(26)31)4-7-25(36)37/h4-7,11-15,17,27H,8-10,16H2,1-3H3,(H,36,37)/b7-4+
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n/an/a 1.82n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288606
PNG
(US10087191, Example 8)
Show SMILES C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)C#Cc1cnn(C)c1 |r|
Show InChI InChI=1S/C29H28F3N3O2/c1-18-11-22-12-19(5-6-21-15-33-34(4)16-21)7-9-23(22)28(35(18)17-29(2,3)32)27-24(30)13-20(14-25(27)31)8-10-26(36)37/h7-10,12-16,18,28H,11,17H2,1-4H3,(H,36,37)/b10-8+/t18-,28+/m1/s1
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n/an/a 1.85n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288674
PNG
((E)-3-(3,5-difluoro-4-((5S,7R/5R,7S)-6-(2-fluoro-2...)
Show SMILES CC1Cc2cc3[nH]ncc3cc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
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n/an/a 1.88n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288630
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)N1CCOCC1
Show InChI InChI=1S/C27H31F3N2O3/c1-17-12-19-15-20(31-8-10-35-11-9-31)5-6-21(19)26(32(17)16-27(2,3)30)25-22(28)13-18(14-23(25)29)4-7-24(33)34/h4-7,13-15,17,26H,8-12,16H2,1-3H3,(H,33,34)/b7-4+
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n/an/a 1.94n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288610
PNG
((E)-3-(4-((1S,3R/1R,3S)-(6-(1-(difluoromethyl)-1H-...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnn(c1)C(F)F
Show InChI InChI=1S/C27H26F5N3O2/c1-15-8-18-11-17(19-12-33-35(13-19)26(30)31)5-6-20(18)25(34(15)14-27(2,3)32)24-21(28)9-16(10-22(24)29)4-7-23(36)37/h4-7,9-13,15,25-26H,8,14H2,1-3H3,(H,36,37)/b7-4+
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n/an/a 2.11n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288621
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3 S)-2-(2-fluoro-...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cccnc1
Show InChI InChI=1S/C28H27F3N2O2/c1-17-11-21-14-19(20-5-4-10-32-15-20)7-8-22(21)27(33(17)16-28(2,3)31)26-23(29)12-18(13-24(26)30)6-9-25(34)35/h4-10,12-15,17,27H,11,16H2,1-3H3,(H,34,35)/b9-6+
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n/an/a 2.28n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288661
PNG
((E)-3-(3,5-difluoro-4-((6S,8R/6R,8S)-7-(2-fluoro-2...)
Show SMILES CC1Cc2cc3oc(=O)ccc3cc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C26H24F3NO4/c1-14-8-17-12-21-16(5-7-23(33)34-21)11-18(17)25(30(14)13-26(2,3)29)24-19(27)9-15(10-20(24)28)4-6-22(31)32/h4-7,9-12,14,25H,8,13H2,1-3H3,(H,31,32)/b6-4+
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n/an/a 2.47n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288667
PNG
((E)-3-(3,5-difluoro-4-((1R,3R/1S,3S)-8-fluoro-2-(2...)
Show SMILES CC1Cc2c(oc3c(F)cccc23)C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F
Show InChI InChI=1S/C25H23F4NO3/c1-13-9-16-15-5-4-6-17(26)23(15)33-24(16)22(30(13)12-25(2,3)29)21-18(27)10-14(11-19(21)28)7-8-20(31)32/h4-8,10-11,13,22H,9,12H2,1-3H3,(H,31,32)/b8-7+
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n/an/a 2.97n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288683
PNG
((E)-3-(4-((6S,8R/6R,8S)-7-(2-fluoro-2-methylpropyl...)
Show SMILES CC1Cc2c(ccc3[nH]ncc23)C(N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1
PDB

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n/an/a 3.14n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288600
PNG
((E)-3-(3,5-difluoro-4-((6S,8R/6R,8S)-7-(2-fluoro-2...)
Show SMILES COC(=O)\C=C\c1cc(F)c(C2N(CC(C)(C)F)C(C)Cc3cc4OCCOc4cc23)c(F)c1
Show InChI InChI=1S/C26H28F3NO4/c1-15-9-17-12-21-22(34-8-7-33-21)13-18(17)25(30(15)14-26(2,3)29)24-19(27)10-16(11-20(24)28)5-6-23(31)32-4/h5-6,10-13,15,25H,7-9,14H2,1-4H3/b6-5+
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n/an/a 3.20n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288651
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1ccc2nc(C)sc2c1
Show InChI InChI=1S/C31H29F3N2O2S/c1-17-11-22-14-20(21-7-9-26-27(15-21)39-18(2)35-26)6-8-23(22)30(36(17)16-31(3,4)34)29-24(32)12-19(13-25(29)33)5-10-28(37)38/h5-10,12-15,17,30H,11,16H2,1-4H3,(H,37,38)/b10-5+
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n/an/a 3.25n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
G-protein coupled estrogen receptor 1


(Homo sapiens (Human))		BDBM288637
PNG
((E)-3-(3,5-difluoro-4-((1S,3R/1R,3S)-2-(2-fluoro-2...)
Show SMILES CC1Cc2cc(ccc2C(N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F)-c1cnc(C)o1
Show InChI InChI=1S/C27H27F3N2O3/c1-15-9-19-12-18(23-13-31-16(2)35-23)6-7-20(19)26(32(15)14-27(3,4)30)25-21(28)10-17(11-22(25)29)5-8-24(33)34/h5-8,10-13,15,26H,9,14H2,1-4H3,(H,33,34)/b8-5+
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n/an/a 3.40n/an/an/an/an/an/a



Jiangsu Hengrui Medicine Co., Ltd.; Shanghai Hengrui Pharmaceutical Co., Ltd.

US Patent


Assay Description
The compounds of the present invention have an inhibition effect on the binding of E (estrogen) to ER (estrogen receptor), thereby blocking the bindi...

US Patent US10087191 (2018)


BindingDB Entry DOI: 10.7270/Q2BP04T1
More data for this
Ligand-Target Pair
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