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Compile Data Set for Download or QSAR

Found 1715 hits with Last Name = 'dave' and Initial = 'r'   
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
Catechol O-methyltransferase


(Homo sapiens (Human))
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Mus musculus)
BDBM50019329
PNG
(CHEMBL1089318)
Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Homo sapiens (Human))
BDBM50019331
PNG
(CHEMBL3289430)
Show SMILES Cc1nn(C)cc1-c1cc[nH]n1
Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
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6.30E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))
BDBM50019333
PNG
(CHEMBL3289432)
Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1
Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)
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7.90E+3n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Homo sapiens (Human))
BDBM50019332
PNG
(CHEMBL3289431)
Show SMILES Cn1nccc1-c1cc[nH]n1
Show InChI InChI=1S/C7H8N4/c1-11-7(3-5-9-11)6-2-4-8-10-6/h2-5H,1H3,(H,8,10)
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2.50E+4n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Catechol O-methyltransferase


(Mus musculus)
BDBM50019331
PNG
(CHEMBL3289430)
Show SMILES Cc1nn(C)cc1-c1cc[nH]n1
Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
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6.30E+4n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Rattus norvegicus (Rat))
BDBM50019331
PNG
(CHEMBL3289430)
Show SMILES Cc1nn(C)cc1-c1cc[nH]n1
Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)
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1.58E+5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Catechol O-methyltransferase


(Homo sapiens (Human))
BDBM50019330
PNG
(CHEMBL3289429)
Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F
Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)
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2.51E+5n/an/an/an/an/an/an/an/a



Takeda California Inc.

Curated by ChEMBL


Assay Description
Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...


J Med Chem 57: 5459-63 (2014)


Article DOI: 10.1021/jm500475k
BindingDB Entry DOI: 10.7270/Q2G73G9B
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300953
PNG
(N-(4-((6S,8R)-7-(2,2-difluoropropyl)-8-methyl-6,7,...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.0398n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300973
PNG
(2-fluoro-6- ((6S,8R)-1- fluoro-8- methyl-7- (2,2,2...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r|
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n/an/a 0.0501n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300962
PNG
(1-(3-fluoropropyl)-N-(3-methoxy-4-((6S,8R)-8-methy...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.0631n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50503111
PNG
(CHEMBL4528514 | US11672785, Goodacre Compound 102)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
Show InChI InChI=1S/C28H33F4N3O/c1-17-10-21-20-6-4-5-7-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)11-19(12-23(25)31)36-9-8-34-14-18(13-29)15-34/h4-7,11-12,17-18,27,33H,8-10,13-16H2,1-3H3/t17-,27-/m1/s1
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n/an/a 0.0794n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno...


ACS Med Chem Lett 10: 1492-1497 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00370
BindingDB Entry DOI: 10.7270/Q21839SV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM300955
PNG
(N-(4-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300967
PNG
(5-Fluoro-6-((6S,8R)-1-fluoro-8-methyl-7-(2,2,2-tri...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@H](N1CC(F)(F)F)c1ncc(NC2CN(CCCF)C2)cc1F |r,$;;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;$|
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n/an/a 0.100n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM301005
PNG
(5-fluoro-N-(1- (3- fluoropropyl) azetidin-3-yl)-6-...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)CF)c1ncc(NC2CN(CCCF)C2)cc1F |r|
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n/an/a 0.126n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299117
PNG
((6S,8R)-7-((l-fluorocyclopropyl)methyl)-6-(4-(2-(3...)
Show SMILES COc1cc(OCCN2CC(CF)C2)ccc1[C@H]1N(CC2(F)CC2)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.126n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50548427
PNG
(CHEMBL4780809)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(N[C@H]2CCN(CCCF)C2)cn1 |r|
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n/an/a 0.126n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300969
PNG
(BDBM300970 | N-(1-(3- fluoropropyl) azetidin-3-yl)...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.126n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha expression in presence of cycloheximide by Western blot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299111
PNG
(US10125135, Example 1)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.126n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300969
PNG
(BDBM300970 | N-(1-(3- fluoropropyl) azetidin-3-yl)...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300969
PNG
(BDBM300970 | N-(1-(3- fluoropropyl) azetidin-3-yl)...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ERalpha expression by Western blot analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300969
PNG
(BDBM300970 | N-(1-(3- fluoropropyl) azetidin-3-yl)...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50548432
PNG
(CHEMBL4785486)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ccc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299115
PNG
((6S,8R)-7-(2-fluoro-2-methylpropyl)-6-(4-(2-(3-(fl...)
Show SMILES COc1cc(OCCN2CC(CF)C2)ccc1[C@H]1N(CC(C)(C)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299139
PNG
((6R,8R)-6-(4-(2- (3- (fluoromethyl) azetidin-1- yl...)
Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 |r|
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n/an/a 0.158n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299144
PNG
((6S,8R)-6-(2,6- difluoro-4-(2-(3- (fluoromethyl) a...)
Show SMILES CC(C)CN1[C@H](C)Cc2c(ccc3[nH]ncc23)[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300998
PNG
(N-(4-((6S,8R)- 7-(2-fluoro-2- methylpropyl)- 8-met...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(C)(C)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300994
PNG
(2,2-difluoro-3- ((6S,8R)-6-(4- ((1-(3- fluoropropy...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC(F)(F)CO)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300968
PNG
(N-(1-(3- fluoropropyl) azetidin-3-yl)- N-methyl-6-...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(cn1)N(C)C1CN(CCCF)C1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50517560
PNG
(CHEMBL4583286)
Show SMILES COc1cc(\C=C\C(O)=O)cc(F)c1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-19-17(16)11-28-29-19)23(30(13)12-24(2,26)27)22-18(25)9-14(4-7-21(31)32)10-20(22)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50561995
PNG
(CHEMBL4789498)
Show SMILES C[C@@H]1Cc2c(cc(F)c3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300963
PNG
(2-fluoro-N-(1-(3-fluoropropyl)azetidin-3-yl)-6-((6...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ccc(NC2CN(CCCF)C2)c(F)n1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50503109
PNG
(CHEMBL4591926)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r|
Show InChI InChI=1S/C29H35F4N3O/c1-18-11-22-21-7-5-6-8-25(21)34-27(22)29(4,36(18)17-28(2,3)33)26-23(31)12-20(13-24(26)32)37-10-9-35-15-19(14-30)16-35/h5-8,12-13,18-19,34H,9-11,14-17H2,1-4H3/t18-,29-/m1/s1
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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno...


ACS Med Chem Lett 10: 1492-1497 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00370
BindingDB Entry DOI: 10.7270/Q21839SV
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM299124
PNG
((6S,8R)-6-(4-(2- (3-(fluoromethyl) azetidin-1- yl)...)
Show SMILES COc1cc(OCCN2CC(CF)C2)ccc1[C@H]1N(CC2(F)COC2)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.251n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 0.251n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as reduction in ERalpha protein expression after 5 hrs by formaldehyde-staining based a...


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300964
PNG
(5-fluoro-N-(1-(3-fluoropropyl)azetidin-3-yl)-6-((6...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)(F)F)c1ncc(NC2CN(CCCF)C2)cc1F |r,$;;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;$|
PDB

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n/an/a 0.251n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM251697
PNG
(US10100018, Example 33 | US9464060, 33)
Show SMILES COc1ccccc1Oc1ccc(cc1)C(=O)N(CCCc1cccc(F)c1)Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H28FNO5/c1-37-28-9-2-3-10-29(28)38-27-17-15-24(16-18-27)30(34)33(19-5-7-22-6-4-8-26(32)20-22)21-23-11-13-25(14-12-23)31(35)36/h2-4,6,8-18,20H,5,7,19,21H2,1H3,(H,35,36)
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US Patent
n/an/a 0.300n/an/an/an/an/a25



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Engagement of the LPA1 receptor by its ligand, oleoyl-L-α-lysophosphatidic acid (LPA), leads to the release of intracellular stores of calcium i...


US Patent US10100018 (2018)


BindingDB Entry DOI: 10.7270/Q2PR7Z0N
More data for this
Ligand-Target Pair
Lysophosphatidic acid receptor 1


(Homo sapiens (Human))
BDBM251697
PNG
(US10100018, Example 33 | US9464060, 33)
Show SMILES COc1ccccc1Oc1ccc(cc1)C(=O)N(CCCc1cccc(F)c1)Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C31H28FNO5/c1-37-28-9-2-3-10-29(28)38-27-17-15-24(16-18-27)30(34)33(19-5-7-22-6-4-8-26(32)20-22)21-23-11-13-25(14-12-23)31(35)36/h2-4,6,8-18,20H,5,7,19,21H2,1H3,(H,35,36)
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n/an/a 0.300n/an/an/an/an/a37



Takeda Pharmaceutical Company Limited

US Patent


Assay Description
Engagement of the LPA1 receptor by its ligand, oleoyl-L-α-lysophosphatidic acid (LPA), leads to the release of intracellular stores of calcium into ...


US Patent US9464060 (2016)


BindingDB Entry DOI: 10.7270/Q23R0RT0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50517557
PNG
(CHEMBL4436390)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@](C)(N1CC(C)(F)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C24H23F4N3O2/c1-13-8-15-16-11-29-30-20(16)6-5-17(15)24(3,31(13)12-23(2,27)28)22-18(25)9-14(10-19(22)26)4-7-21(32)33/h4-7,9-11,13H,8,12H2,1-3H3,(H,29,30)(H,32,33)/b7-4+/t13-,24+/m1/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50517555
PNG
(CHEMBL4515724)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1ccc(\C=C\C(O)=O)cc1 |r|
Show InChI InChI=1S/C24H26FN3O2/c1-15-12-19-18(9-10-21-20(19)13-26-27-21)23(28(15)14-24(2,3)25)17-7-4-16(5-8-17)6-11-22(29)30/h4-11,13,15,23H,12,14H2,1-3H3,(H,26,27)(H,29,30)/b11-6+/t15-,23-/m1/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300930
PNG
(N-(4-((6S,8R)-7-((1-fluorocyclopropyl)methyl)-8-me...)
Show SMILES COc1cc(NC2CN(CCCF)C2)ccc1[C@H]1N(CC2(F)CC2)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50548435
PNG
(CHEMBL4792890)
Show SMILES COc1cc(OCCNCCCF)ccc1[C@H]1N(CC2(F)CC2)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
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n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(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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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GST-tagged ERalpha LBD expressed in baculovirus-infected insect cells by lantha screen assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50517562
PNG
(CHEMBL4586022)
Show SMILES COc1cc(\C=C\C(O)=O)c(F)cc1[C@H]1N(CC(C)(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
Show InChI InChI=1S/C24H24F3N3O3/c1-13-8-16-15(5-6-20-18(16)11-28-29-20)23(30(13)12-24(2,26)27)17-10-19(25)14(4-7-22(31)32)9-21(17)33-3/h4-7,9-11,13,23H,8,12H2,1-3H3,(H,28,29)(H,31,32)/b7-4+/t13-,23+/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay


J Med Chem 62: 1593-1608 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01837
BindingDB Entry DOI: 10.7270/Q2NZ8C16
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50125052
PNG
(CHEMBL3623004 | US10130617, Example 1 | WO-2014/19...)
Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r|
Show InChI InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1
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n/an/a 0.316n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immuno...


ACS Med Chem Lett 10: 1492-1497 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00370
BindingDB Entry DOI: 10.7270/Q21839SV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM300959
PNG
(6-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8,9-...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r,$;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$|
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n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM300959
PNG
(6-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8,9-...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r,$;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells incubated for 18 to 22 hrs by immuno-fluorescence assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00505
BindingDB Entry DOI: 10.7270/Q2PR80PD
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM301004
PNG
(6-((6S,8R)-7- (2,2- difluoropropyl)- 8-methyl- 6,7...)
Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.316n/an/an/an/an/an/a


TBA

Assay Description
Induction of ERalpha degradation in human MCF7 cells assessed as decrease in ER-alpha level incubated for 18 to 24 hrs by Alexa fluor 488/Hoechst sta...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01163
BindingDB Entry DOI: 10.7270/Q2KK9GDB
More data for this
Ligand-Target Pair
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