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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'ruenitz' and Initial = 'pc'   
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))
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 3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
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 3n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
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 5.90n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from human estrogen receptor alpha


J Med Chem 42: 3126-33 (1999)


Article DOI: 10.1021/jm990078u
BindingDB Entry DOI: 10.7270/Q2QZ296Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50079495
PNG
(CHEMBL104367 | {3-[(E)-1-(4-Hydroxy-phenyl)-2-phen...)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1cccc(OCC(O)=O)c1)c1ccccc1
Show InChI InChI=1S/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(18-11-13-20(25)14-12-18)19-9-6-10-21(15-19)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/b24-22+
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n/an/a>11n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from human estrogen receptor alpha


J Med Chem 42: 3126-33 (1999)


Article DOI: 10.1021/jm990078u
BindingDB Entry DOI: 10.7270/Q2QZ296Z
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 12n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50020285
PNG
(3'-Methoxy-4'Hydroxyclomiphene | 4-{2-Chloro-1-[4-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccc(O)c(OC)c1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-20(12-15-23)26(27(28)21-9-7-6-8-10-21)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26-
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n/an/a 22n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50020286
PNG
(4-{1-Chloro-2-[4-(2-diethylamino-ethoxy)-phenyl]-2...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccc(O)c(OC)c1)\c1ccccc1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-21(12-15-23)26(20-9-7-6-8-10-20)27(28)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26+
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n/an/a 32n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]tamoxifen from antiestrogen binding site (AEBS)


J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 42n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from human estrogen receptor alpha


J Med Chem 42: 3126-33 (1999)


Article DOI: 10.1021/jm990078u
BindingDB Entry DOI: 10.7270/Q2QZ296Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50230556
PNG
(CHEMBL176509)
Show SMILES Oc1ccc(cc1)C1=C(C(=O)c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CC1 |c:8|
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n/an/a 73n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50230557
PNG
(CHEBI:90187 | LY-117018)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCC2)cc1
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n/an/a 120n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50230560
PNG
(CHEMBL2112950)
Show SMILES Oc1ccc-2c(c1)C(c1c-2ccc2cc(O)ccc12)c1ccc(OCCN2CCCCC2)cc1
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n/an/a 125n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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n/an/a 170n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50054811
PNG
(CHEMBL106773 | {4-[(Z)-1-(4-Hydroxy-phenyl)-2-phen...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC(O)=O)cc1)c1ccccc1
Show InChI InChI=1S/C24H22O4/c1-2-22(17-6-4-3-5-7-17)24(18-8-12-20(25)13-9-18)19-10-14-21(15-11-19)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/b24-22-
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n/an/a 500n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from human estrogen receptor alpha


J Med Chem 42: 3126-33 (1999)


Article DOI: 10.1021/jm990078u
BindingDB Entry DOI: 10.7270/Q2QZ296Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50230558
PNG
(CHEMBL2112949)
Show SMILES Oc1ccc2c3C(c4ccccc4-c3ccc2c1)c1ccc(OCCN2CCCCC2)cc1
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n/an/a 740n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50020285
PNG
(3'-Methoxy-4'Hydroxyclomiphene | 4-{2-Chloro-1-[4-...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccc(O)c(OC)c1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-20(12-15-23)26(27(28)21-9-7-6-8-10-21)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26-
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n/an/a 780n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50079492
PNG
(CHEMBL104416 | {4-[(E)-1-(3-Hydroxy-phenyl)-2-phen...)
Show SMILES CC\C(=C(\c1ccc(OCC(O)=O)cc1)c1cccc(O)c1)c1ccccc1
Show InChI InChI=1S/C24H22O4/c1-2-22(17-7-4-3-5-8-17)24(19-9-6-10-20(25)15-19)18-11-13-21(14-12-18)28-16-23(26)27/h3-15,25H,2,16H2,1H3,(H,26,27)/b24-22+
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n/an/a 1.44E+3n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL


Assay Description
Displacement of [3H]-17-beta-estradiol from human estrogen receptor alpha


J Med Chem 42: 3126-33 (1999)


Article DOI: 10.1021/jm990078u
BindingDB Entry DOI: 10.7270/Q2QZ296Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50230559
PNG
(CHEMBL367432)
Show SMILES Oc1ccc2C(C(=O)c3ccc(OCCN4CCCCC4)cc3)=C(CCc2c1)c1ccccc1 |c:24|
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n/an/a 1.65E+3n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL




J Med Chem 35: 931-8 (1992)


BindingDB Entry DOI: 10.7270/Q2V98B9P
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50020286
PNG
(4-{1-Chloro-2-[4-(2-diethylamino-ethoxy)-phenyl]-2...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccc(O)c(OC)c1)\c1ccccc1
Show InChI InChI=1S/C27H30ClNO3/c1-4-29(5-2)17-18-32-23-14-11-21(12-15-23)26(20-9-7-6-8-10-20)27(28)22-13-16-24(30)25(19-22)31-3/h6-16,19,30H,4-5,17-18H2,1-3H3/b27-26+
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 32: 192-7 (1989)


BindingDB Entry DOI: 10.7270/Q28K782T
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227471
PNG
(CHEMBL287352)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccc(I)cc1)\c1ccc(-[#8])cc1
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n/an/an/an/a 9.5n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/an/an/a 6n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50023749
PNG
(4-(1,2-diphenyl-vinyl)-phenol | 4-[1-(4-hydroxyphe...)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccccc1)\c1ccc(-[#8])cc1
Show InChI InChI=1S/C20H16O2/c21-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-14,21-22H
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n/an/an/an/a 3.20n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227469
PNG
(CHEMBL285536)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccc(F)cc1)\c1ccc(-[#8])cc1
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n/an/an/an/a 2.90n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227471
PNG
(CHEMBL287352)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccc(I)cc1)\c1ccc(-[#8])cc1
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n/an/an/an/a 3.30n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
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/an/an/a 5.70n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227469
PNG
(CHEMBL285536)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccc(F)cc1)\c1ccc(-[#8])cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 170n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227468
PNG
(CHEMBL33879)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6]\c1ccc(Br)cc1)\c1ccc(-[#8])cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 10n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT-Rattus norvegicus)
BDBM50227470
PNG
(CHEMBL34648)
Show SMILES [#8]-c1ccc(cc1)-[#6](=[#6](/Cl)-c1ccccc1)\c1ccc(-[#8])cc1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 4.5n/an/an/an/a



University of Georgia

Curated by ChEMBL




J Med Chem 31: 1471-5 (1988)


BindingDB Entry DOI: 10.7270/Q2DN478W
More data for this
Ligand-Target Pair