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Compile Data Set for Download or QSAR

Found 339 hits with Last Name = 'gunther' and Initial = 'jr'   
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
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346462
PNG
((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...)
Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2
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0.380n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50346463
PNG
((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...)
Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2
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0.570n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50255198
PNG
((E)-3-Chloro-4-(3-fluoro-4-hydroxyphenyl)salicylal...)
Show SMILES Oc1ccc(cc1F)-c1ccc(CN=O)c(O)c1Cl
Show InChI InChI=1S/C13H9ClFNO3/c14-12-9(3-1-8(6-16-19)13(12)18)7-2-4-11(17)10(15)5-7/h1-5,17-18H,6H2
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7.10n/an/an/an/an/an/an/an/a



Universita di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human estrogen receptor beta by radiometric assay relative to estradiol


J Med Chem 52: 858-67 (2009)


Article DOI: 10.1021/jm801458t
BindingDB Entry DOI: 10.7270/Q23R0SRH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215050
PNG
(CHEMBL236933 | LTERHKILHRLLQEGSPSD)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCCC1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(O)=O |wU:63.63,100.101,2.2,117.118,8.13,130.131,81.82,27.35,143.145,47.48,57.59,wD:4.4,149.151,92.93,17.24,108.109,38.44,71.71,51.52,(13.84,-14.98,;13.84,-13.44,;15.18,-12.67,;16.51,-13.44,;15.18,-11.13,;13.84,-10.36,;12.5,-11.13,;12.5,-12.67,;11.18,-10.36,;11.18,-8.82,;12.5,-8.05,;12.5,-6.51,;13.84,-5.74,;13.84,-4.2,;9.84,-11.13,;8.51,-10.37,;8.51,-8.83,;7.18,-11.14,;7.18,-12.68,;8.51,-13.45,;9.92,-12.82,;10.95,-13.97,;10.18,-15.3,;8.67,-14.98,;5.85,-10.37,;4.51,-11.14,;4.51,-12.68,;3.18,-10.37,;3.18,-8.83,;4.51,-8.06,;4.51,-6.52,;5.85,-5.75,;5.85,-4.21,;7.18,-3.44,;4.51,-3.44,;1.85,-11.14,;.51,-10.37,;.51,-8.83,;-.82,-11.14,;-.82,-12.68,;.51,-13.45,;.51,-14.99,;1.85,-15.76,;-.82,-15.76,;-2.15,-10.37,;-3.48,-11.13,;-3.48,-12.67,;-4.81,-10.36,;-6.15,-11.13,;-7.48,-10.36,;-7.48,-8.82,;-8.81,-11.13,;-10.15,-10.36,;-8.81,-12.67,;-7.48,-13.44,;-7.48,-14.98,;-6.15,-12.67,;-4.81,-8.82,;-6.15,-8.05,;-3.48,-8.05,;16.51,-10.36,;16.51,-8.82,;17.84,-11.13,;19.18,-10.36,;19.18,-8.82,;20.51,-8.05,;20.51,-6.51,;21.84,-8.82,;20.51,-11.13,;20.51,-12.67,;21.84,-10.37,;23.18,-11.14,;23.18,-12.68,;24.51,-13.45,;25.92,-12.82,;26.95,-13.97,;26.18,-15.3,;24.67,-14.98,;24.51,-10.37,;24.51,-8.83,;25.85,-11.14,;27.18,-10.37,;27.18,-8.83,;28.51,-8.06,;28.51,-6.52,;29.85,-5.75,;29.85,-4.21,;31.18,-3.44,;28.51,-3.44,;28.51,-11.14,;28.51,-12.68,;29.85,-10.37,;31.18,-11.14,;31.18,-12.68,;32.51,-13.45,;32.51,-14.99,;33.85,-12.68,;32.51,-10.37,;32.51,-8.83,;33.85,-11.13,;35.19,-10.36,;35.19,-8.82,;36.51,-8.05,;36.51,-6.51,;37.85,-8.82,;36.51,-11.13,;36.51,-12.67,;37.85,-10.36,;39.19,-11.13,;39.19,-12.67,;40.52,-13.44,;40.52,-14.98,;41.85,-15.75,;39.19,-15.75,;40.52,-10.36,;40.52,-8.82,;41.85,-11.13,;43.19,-10.36,;43.19,-8.82,;44.52,-8.05,;44.52,-6.51,;45.85,-5.74,;43.19,-5.74,;44.52,-11.13,;44.52,-12.67,;45.85,-10.36,;47.19,-11.13,;48.52,-10.36,;48.52,-8.82,;49.86,-11.12,;51.19,-10.35,;51.19,-8.81,;52.52,-8.04,;52.52,-11.12,;52.52,-12.66,;53.86,-10.35,;54.29,-8.87,;55.83,-8.83,;56.34,-10.28,;55.13,-11.22,;55.17,-12.76,;53.86,-13.57,;56.53,-13.49,;57.86,-12.72,;57.86,-11.18,;59.19,-10.41,;59.19,-13.49,;59.19,-15.03,;60.53,-12.72,;61.86,-13.49,;61.86,-15.03,;63.19,-15.8,;64.53,-15.03,;63.19,-17.34,;63.19,-12.72,;64.53,-13.49,;63.19,-11.18,)|
Show InChI InChI=1S/C96H161N31O30/c1-12-50(10)75(125-83(145)55(18-13-14-28-97)113-87(149)64(36-52-39-104-44-109-52)120-80(142)56(19-15-29-106-95(100)101)112-82(144)60(24-27-73(135)136)117-92(154)76(51(11)130)126-77(139)54(98)32-46(2)3)91(153)122-63(35-49(8)9)86(148)121-65(37-53-40-105-45-110-53)88(150)114-57(20-16-30-107-96(102)103)79(141)118-62(34-48(6)7)85(147)119-61(33-47(4)5)84(146)116-59(22-25-70(99)131)81(143)115-58(23-26-72(133)134)78(140)108-41-71(132)111-68(43-129)93(155)127-31-17-21-69(127)90(152)124-67(42-128)89(151)123-66(94(156)157)38-74(137)138/h39-40,44-51,54-69,75-76,128-130H,12-38,41-43,97-98H2,1-11H3,(H2,99,131)(H,104,109)(H,105,110)(H,108,140)(H,111,132)(H,112,144)(H,113,149)(H,114,150)(H,115,143)(H,116,146)(H,117,154)(H,118,141)(H,119,147)(H,120,142)(H,121,148)(H,122,153)(H,123,151)(H,124,152)(H,125,145)(H,126,139)(H,133,134)(H,135,136)(H,137,138)(H,156,157)(H4,100,101,106)(H4,102,103,107)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69?,75-,76-/m0/s1
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190n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253424
PNG
(CHEMBL495337 | N4-Benzyl-N2-isobutyl-6-phenethyl-p...)
Show SMILES CC(C)CNc1nc(CCc2ccccc2)cc(NCc2ccccc2)n1
Show InChI InChI=1S/C23H28N4/c1-18(2)16-25-23-26-21(14-13-19-9-5-3-6-10-19)15-22(27-23)24-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3,(H2,24,25,26,27)
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1.70E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253442
PNG
(CHEMBL494698 | N2-Isobutyl-6-(3-methyl-butyl)-N4-n...)
Show SMILES CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCC(C)C)n1
Show InChI InChI=1S/C24H32N4/c1-17(2)12-13-21-14-23(28-24(27-21)26-15-18(3)4)25-16-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H2,25,26,27,28)
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2.40E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253391
PNG
(CHEMBL495326 | N4-methyl-N2,N4-diisobutyl-6-[(2-na...)
Show SMILES CC(C)CNc1nc(CCc2cccc3ccccc23)cc(n1)N(C)CC(C)C
Show InChI InChI=1S/C25H34N4/c1-18(2)16-26-25-27-22(15-24(28-25)29(5)17-19(3)4)14-13-21-11-8-10-20-9-6-7-12-23(20)21/h6-12,15,18-19H,13-14,16-17H2,1-5H3,(H,26,27,28)
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2.40E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253326
PNG
(CHEMBL493490 | N,N-Diisobutyl-(6-styryl-pyrimidin-...)
Show SMILES CC(C)CNc1cc(\C=C\c2ccccc2)nc(NCC(C)C)n1
Show InChI InChI=1S/C20H28N4/c1-15(2)13-21-19-12-18(11-10-17-8-6-5-7-9-17)23-20(24-19)22-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,21,22,23,24)/b11-10+
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2.42E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253431
PNG
(2,4-diisobutylamino-6-(1-naphthylethyl)-pyrimidine...)
Show SMILES CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCC(C)C)n1
Show InChI InChI=1S/C24H32N4/c1-17(2)15-25-23-14-21(27-24(28-23)26-16-18(3)4)13-12-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H2,25,26,27,28)
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2.50E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50138886
PNG
(2,4-diisobutylamino-6-isopentylpyrimidine | CHEMBL...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C17H32N4/c1-12(2)7-8-15-9-16(18-10-13(3)4)21-17(20-15)19-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H2,18,19,20,21)
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2.80E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50138886
PNG
(2,4-diisobutylamino-6-isopentylpyrimidine | CHEMBL...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C17H32N4/c1-12(2)7-8-15-9-16(18-10-13(3)4)21-17(20-15)19-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H2,18,19,20,21)
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2.80E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253354
PNG
(2,4-Dibenzylamino-6-isopentylpyrimidine | CHEMBL49...)
Show SMILES CC(C)CCc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C23H28N4/c1-18(2)13-14-21-15-22(24-16-19-9-5-3-6-10-19)27-23(26-21)25-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3,(H2,24,25,26,27)
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4.10E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253380
PNG
(CHEMBL494706 | N,N,N-Triisobutyl-pyrimidine-2,4,6-...)
Show SMILES CC(C)CNc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C16H31N5/c1-11(2)8-17-14-7-15(18-9-12(3)4)21-16(20-14)19-10-13(5)6/h7,11-13H,8-10H2,1-6H3,(H3,17,18,19,20,21)
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5.70E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253343
PNG
(CHEMBL494717 | N,N-diisobutyl-(6-phenethyl-pyrimid...)
Show SMILES CC(C)CNc1cc(CCc2ccccc2)nc(NCC(C)C)n1
Show InChI InChI=1S/C20H30N4/c1-15(2)13-21-19-12-18(11-10-17-8-6-5-7-9-17)23-20(24-19)22-14-16(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3,(H2,21,22,23,24)
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5.80E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253440
PNG
(CHEMBL494493 | N4-Benzyl-N2-isobutyl-6-(3-methyl-b...)
Show SMILES CC(C)CCc1cc(NCc2ccccc2)nc(NCC(C)C)n1
Show InChI InChI=1S/C20H30N4/c1-15(2)10-11-18-12-19(21-14-17-8-6-5-7-9-17)24-20(23-18)22-13-16(3)4/h5-9,12,15-16H,10-11,13-14H2,1-4H3,(H2,21,22,23,24)
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5.80E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215045
PNG
(CHEMBL392906 | dimethyl 2-((2-methyl-5-(2-methyl-4...)
Show SMILES COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)C(=O)OC |w:9.9,6.6,14.16,12.13,TLB:5:6:13.14:11.10,TEB:15:14:6.8:11.10,7:6:13.14:11.10|
Show InChI InChI=1S/C26H45NO5/c1-17(2)8-11-22(28)27-13-12-25(3,4)21-14-19-10-9-18(21)15-26(19,5)16-20(23(29)31-6)24(30)32-7/h17-21H,8-16H2,1-7H3,(H,27,28)
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7.10E+3n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253369
PNG
(CHEMBL494492 | N4-Isobutyl-6-(3-methyl-butyl)-N2-n...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(NCc2cccc3ccccc23)n1
Show InChI InChI=1S/C24H32N4/c1-17(2)12-13-21-14-23(25-15-18(3)4)28-24(27-21)26-16-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,14,17-18H,12-13,15-16H2,1-4H3,(H2,25,26,27,28)
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7.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253462
PNG
(CHEMBL451143 | N2-dimethyl-N2,N4-diisobutyl-(6-iso...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(n1)N(C)CC(C)C
Show InChI InChI=1S/C18H34N4/c1-13(2)8-9-16-10-17(19-11-14(3)4)21-18(20-16)22(7)12-15(5)6/h10,13-15H,8-9,11-12H2,1-7H3,(H,19,20,21)
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7.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253458
PNG
(4-benzyl-2,6-diisobutylamino-pyrimidine | CHEMBL49...)
Show SMILES CC(C)CNc1cc(NCc2ccccc2)nc(NCC(C)C)n1
Show InChI InChI=1S/C19H29N5/c1-14(2)11-20-17-10-18(21-13-16-8-6-5-7-9-16)24-19(23-17)22-12-15(3)4/h5-10,14-15H,11-13H2,1-4H3,(H3,20,21,22,23,24)
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>7.30E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253326
PNG
(CHEMBL493490 | N,N-Diisobutyl-(6-styryl-pyrimidin-...)
Show SMILES CC(C)CNc1cc(\C=C\c2ccccc2)nc(NCC(C)C)n1
Show InChI InChI=1S/C20H28N4/c1-15(2)13-21-19-12-18(11-10-17-8-6-5-7-9-17)23-20(24-19)22-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H2,21,22,23,24)/b11-10+
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7.50E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253457
PNG
(2,4-Diisobutylamino-6-chloropyrimidine | CHEMBL493...)
Show SMILES CC(C)CNc1cc(NCC(C)C)nc(Cl)n1
Show InChI InChI=1S/C12H21ClN4/c1-8(2)6-14-10-5-11(15-7-9(3)4)17-12(13)16-10/h5,8-9H,6-7H2,1-4H3,(H2,14,15,16,17)
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7.50E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253351
PNG
(CHEMBL495135 | N2-Benzyl-N4-isobutyl-6-phenethyl-p...)
Show SMILES CC(C)CNc1cc(CCc2ccccc2)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C23H28N4/c1-18(2)16-24-22-15-21(14-13-19-9-5-3-6-10-19)26-23(27-22)25-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3,(H2,24,25,26,27)
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7.60E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253367
PNG
(CHEMBL494491 | N2-Benzyl-N4-isobutyl-6-(3-methyl-b...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(NCc2ccccc2)n1
Show InChI InChI=1S/C20H30N4/c1-15(2)10-11-18-12-19(21-13-16(3)4)24-20(23-18)22-14-17-8-6-5-7-9-17/h5-9,12,15-16H,10-11,13-14H2,1-4H3,(H2,21,22,23,24)
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7.90E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215049
PNG
(CHEMBL391046 | dimethyl 2-((2-methyl-5-(2-methyl-4...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6](=[#6]\C1([#6])[#6]-[#6]-2-[#6]=[#6]-[#6]1-[#6]-[#6]-2C([#6])([#6])[#6]-[#6]-[#7]-[#6](=O)-[#6]-[#6]-[#6](-[#6])-[#6])\[#6](=O)-[#8]-[#6] |w:9.9,6.6,14.16,12.13,c:10,TLB:5:6:13.14:11.10,TEB:15:14:6.8:11.10,7:6:13.14:11.10|
Show InChI InChI=1S/C26H41NO5/c1-17(2)8-11-22(28)27-13-12-25(3,4)21-14-19-10-9-18(21)15-26(19,5)16-20(23(29)31-6)24(30)32-7/h9-10,16-19,21H,8,11-15H2,1-7H3,(H,27,28)
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7.90E+3n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253465
PNG
(CHEMBL492875 | N4-Dimethyl-N2,N4-diisobutyl-(6-phe...)
Show SMILES CC(C)CNc1nc(CCc2ccccc2)cc(n1)N(C)CC(C)C
Show InChI InChI=1S/C21H32N4/c1-16(2)14-22-21-23-19(12-11-18-9-7-6-8-10-18)13-20(24-21)25(5)15-17(3)4/h6-10,13,16-17H,11-12,14-15H2,1-5H3,(H,22,23,24)
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8.40E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253368
PNG
(6-ethyl-2,4-diisobutylaminopyrimidine | CHEMBL4844...)
Show SMILES CCc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C14H26N4/c1-6-12-7-13(15-8-10(2)3)18-14(17-12)16-9-11(4)5/h7,10-11H,6,8-9H2,1-5H3,(H2,15,16,17,18)
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1.00E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215047
PNG
(3-methoxy-2-((2-methyl-5-(2-methyl-4-(4-methylpent...)
Show SMILES COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)C(O)=O |w:9.9,14.16,6.6,4.4,12.13,TLB:5:6:13.14:11.10,TEB:15:14:6.8:11.10,7:6:13.14:11.10|
Show InChI InChI=1S/C25H43NO5/c1-16(2)7-10-21(27)26-12-11-24(3,4)20-13-18-9-8-17(20)14-25(18,5)15-19(22(28)29)23(30)31-6/h16-20H,7-15H2,1-6H3,(H,26,27)(H,28,29)
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1.20E+4n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50138883
PNG
(6-Butyl-N*2*,N*4*-dipropyl-pyrimidine-2,4-diamine ...)
Show SMILES CCCCc1cc(NCCC)nc(NCCC)n1
Show InChI InChI=1S/C14H26N4/c1-4-7-8-12-11-13(15-9-5-2)18-14(17-12)16-10-6-3/h11H,4-10H2,1-3H3,(H2,15,16,17,18)
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1.60E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253422
PNG
(CHEMBL493097 | N4-Benzyl-N2-isobutyl-6-styryl-pyri...)
Show SMILES CC(C)CNc1nc(NCc2ccccc2)cc(\C=C\c2ccccc2)n1
Show InChI InChI=1S/C23H26N4/c1-18(2)16-25-23-26-21(14-13-19-9-5-3-6-10-19)15-22(27-23)24-17-20-11-7-4-8-12-20/h3-15,18H,16-17H2,1-2H3,(H2,24,25,26,27)/b14-13+
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1.60E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50138883
PNG
(6-Butyl-N*2*,N*4*-dipropyl-pyrimidine-2,4-diamine ...)
Show SMILES CCCCc1cc(NCCC)nc(NCCC)n1
Show InChI InChI=1S/C14H26N4/c1-4-7-8-12-11-13(15-9-5-2)18-14(17-12)16-10-6-3/h11H,4-10H2,1-3H3,(H2,15,16,17,18)
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1.60E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50138886
PNG
(2,4-diisobutylamino-6-isopentylpyrimidine | CHEMBL...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C17H32N4/c1-12(2)7-8-15-9-16(18-10-13(3)4)21-17(20-15)19-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3,(H2,18,19,20,21)
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2.90E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215046
PNG
(CHEMBL236495 | methyl 2-amino-3-(2-methyl-5-(2-met...)
Show SMILES COC(=O)C(N)CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C |w:4.4,15.17,10.10,7.7,13.14,TLB:6:7:14.15:12.11,TEB:16:15:7.9:12.11,8:7:14.15:12.11|
Show InChI InChI=1S/C24H44N2O3/c1-16(2)7-10-21(27)26-12-11-23(3,4)19-13-18-9-8-17(19)14-24(18,5)15-20(25)22(28)29-6/h16-20H,7-15,25H2,1-6H3,(H,26,27)
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3.20E+4n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50138883
PNG
(6-Butyl-N*2*,N*4*-dipropyl-pyrimidine-2,4-diamine ...)
Show SMILES CCCCc1cc(NCCC)nc(NCCC)n1
Show InChI InChI=1S/C14H26N4/c1-4-7-8-12-11-13(15-9-5-2)18-14(17-12)16-10-6-3/h11H,4-10H2,1-3H3,(H2,15,16,17,18)
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3.20E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50215048
PNG
(CHEMBL236496 | methyl 2-(benzyloxycarbonyl)-3-(2-m...)
Show SMILES COC(=O)C(CC1(C)CC2CCC1CC2C(C)(C)CCNC(=O)CCC(C)C)NC(=O)OCc1ccccc1 |TLB:5:6:13.14:11.10,THB:15:14:6.8:11.10,7:6:13.14:11.10|
Show InChI InChI=1S/C32H50N2O5/c1-22(2)12-15-28(35)33-17-16-31(3,4)26-18-25-14-13-24(26)19-32(25,5)20-27(29(36)38-6)34-30(37)39-21-23-10-8-7-9-11-23/h7-11,22,24-27H,12-21H2,1-6H3,(H,33,35)(H,34,37)
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3.80E+4n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of iodoacetamide-fluorescein-labeled SRC3 from ERalpha by TR-FRET assay


Bioorg Med Chem Lett 17: 4118-22 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.058
BindingDB Entry DOI: 10.7270/Q2H70FHS
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50138887
PNG
(CHEMBL158017 | N*2*,N*4*-Dibenzyl-6-phenethyl-pyri...)
Show SMILES C(Cc1cc(NCc2ccccc2)nc(NCc2ccccc2)n1)c1ccccc1
Show InChI InChI=1S/C26H26N4/c1-4-10-21(11-5-1)16-17-24-18-25(27-19-22-12-6-2-7-13-22)30-26(29-24)28-20-23-14-8-3-9-15-23/h1-15,18H,16-17,19-20H2,(H2,27,28,29,30)
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4.90E+4n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of steroid receptor coactivator 2 interaction by fluorescence polarization assay


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253346
PNG
(Benzyl-(2-isobutylamino-6-styryl-pyrimidin-4-yl)-c...)
Show SMILES CC(C)CNc1nc(\C=C\c2ccccc2)cc(n1)N(Cc1ccccc1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C28H34N4O2/c1-21(2)19-29-26-30-24(17-16-22-12-8-6-9-13-22)18-25(31-26)32(27(33)34-28(3,4)5)20-23-14-10-7-11-15-23/h6-18,21H,19-20H2,1-5H3,(H,29,30,31)/b17-16+
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1.32E+5n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253380
PNG
(CHEMBL494706 | N,N,N-Triisobutyl-pyrimidine-2,4,6-...)
Show SMILES CC(C)CNc1cc(NCC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C16H31N5/c1-11(2)8-17-14-7-15(18-9-12(3)4)21-16(20-14)19-10-13(5)6/h7,11-13H,8-10H2,1-6H3,(H3,17,18,19,20,21)
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2.99E+5n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253462
PNG
(CHEMBL451143 | N2-dimethyl-N2,N4-diisobutyl-(6-iso...)
Show SMILES CC(C)CCc1cc(NCC(C)C)nc(n1)N(C)CC(C)C
Show InChI InChI=1S/C18H34N4/c1-13(2)8-9-16-10-17(19-11-14(3)4)21-18(20-16)22(7)12-15(5)6/h10,13-15H,8-9,11-12H2,1-7H3,(H,19,20,21)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253461
PNG
(CHEMBL522663 | N2,N4-dimethyl-N2,N4-diisobutyl-(6-...)
Show SMILES CC(C)CN(C)c1cc(CCc2ccccc2)nc(n1)N(C)CC(C)C
Show InChI InChI=1S/C22H34N4/c1-17(2)15-25(5)21-14-20(13-12-19-10-8-7-9-11-19)23-22(24-21)26(6)16-18(3)4/h7-11,14,17-18H,12-13,15-16H2,1-6H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253460
PNG
(CHEMBL493904 | N2,N4-dimethyl-N2,N4-diisobutyl-6-[...)
Show SMILES CC(C)CN(C)c1cc(CCc2cccc3ccccc23)nc(n1)N(C)CC(C)C
Show InChI InChI=1S/C26H36N4/c1-19(2)17-29(5)25-16-23(27-26(28-25)30(6)18-20(3)4)15-14-22-12-9-11-21-10-7-8-13-24(21)22/h7-13,16,19-20H,14-15,17-18H2,1-6H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253387
PNG
(CHEMBL492665 | N2,N4-dimethyl-N2,N4-diisobutyl-(6-...)
Show SMILES CC(C)CN(C)c1cc(\C=C\c2ccccc2)nc(n1)N(C)CC(C)C
Show InChI InChI=1S/C22H32N4/c1-17(2)15-25(5)21-14-20(13-12-19-10-8-7-9-11-19)23-22(24-21)26(6)16-18(3)4/h7-14,17-18H,15-16H2,1-6H3/b13-12+
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253386
PNG
(CHEMBL449931 | N2,N4-Dimethyl-N2,N4-diisobutyl-(6-...)
Show SMILES CC(C)CCc1cc(nc(n1)N(C)CC(C)C)N(C)CC(C)C
Show InChI InChI=1S/C19H36N4/c1-14(2)9-10-17-11-18(22(7)12-15(3)4)21-19(20-17)23(8)13-16(5)6/h11,14-16H,9-10,12-13H2,1-8H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50253385
PNG
(4-isobutylsulfonyl-2,6-diisobutylamino-pyrimidine ...)
Show SMILES CC(C)CNc1cc(nc(NCC(C)C)n1)S(=O)(=O)CC(C)C
Show InChI InChI=1S/C16H30N4O2S/c1-11(2)8-17-14-7-15(23(21,22)10-13(5)6)20-16(19-14)18-9-12(3)4/h7,11-13H,8-10H2,1-6H3,(H2,17,18,19,20)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 b...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253356
PNG
(2,4-Bis-isobutylsulfanyl-6-(3-methyl-butyl)-pyrimi...)
Show SMILES CC(C)CCc1cc(SCC(C)C)nc(SCC(C)C)n1
Show InChI InChI=1S/C17H30N2S2/c1-12(2)7-8-15-9-16(20-10-13(3)4)19-17(18-15)21-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253430
PNG
(2,4-Bis-benzyloxy-6-(3-methyl-butyl)-pyrimidine | ...)
Show SMILES CC(C)CCc1cc(OCc2ccccc2)nc(OCc2ccccc2)n1
Show InChI InChI=1S/C23H26N2O2/c1-18(2)13-14-21-15-22(26-16-19-9-5-3-6-10-19)25-23(24-21)27-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253429
PNG
(2,4-Diisobutoxy-6-(3-methyl-butyl)-pyrimidine | CH...)
Show SMILES CC(C)CCc1cc(OCC(C)C)nc(OCC(C)C)n1
Show InChI InChI=1S/C17H30N2O2/c1-12(2)7-8-15-9-16(20-10-13(3)4)19-17(18-15)21-11-14(5)6/h9,12-14H,7-8,10-11H2,1-6H3
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253428
PNG
(2,4-dinaphthylen-1-ylmethylamino-6-isopentylpyrimi...)
Show SMILES CC(C)CCc1cc(NCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
Show InChI InChI=1S/C31H32N4/c1-22(2)17-18-27-19-30(32-20-25-13-7-11-23-9-3-5-15-28(23)25)35-31(34-27)33-21-26-14-8-12-24-10-4-6-16-29(24)26/h3-16,19,22H,17-18,20-21H2,1-2H3,(H2,32,33,34,35)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253353
PNG
(CHEMBL495136 | N2-Benzyl-N4-naphthalen-1-ylmethyl-...)
Show SMILES C(Cc1cc(NCc2cccc3ccccc23)nc(NCc2ccccc2)n1)c1ccccc1
Show InChI InChI=1S/C30H28N4/c1-3-10-23(11-4-1)18-19-27-20-29(34-30(33-27)32-21-24-12-5-2-6-13-24)31-22-26-16-9-15-25-14-7-8-17-28(25)26/h1-17,20H,18-19,21-22H2,(H2,31,32,33,34)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253426
PNG
(CHEMBL495338 | N2-Isobutyl-N4-naphthalen-1-ylmethy...)
Show SMILES CC(C)CNc1nc(CCc2ccccc2)cc(NCc2cccc3ccccc23)n1
Show InChI InChI=1S/C27H30N4/c1-20(2)18-29-27-30-24(16-15-21-9-4-3-5-10-21)17-26(31-27)28-19-23-13-8-12-22-11-6-7-14-25(22)23/h3-14,17,20H,15-16,18-19H2,1-2H3,(H2,28,29,30,31)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50253425
PNG
(CHEMBL522542 | N4-Benzyl-N2-naphthalen-1-ylmethyl-...)
Show SMILES C(Cc1cc(NCc2ccccc2)nc(NCc2cccc3ccccc23)n1)c1ccccc1
Show InChI InChI=1S/C30H28N4/c1-3-10-23(11-4-1)18-19-27-20-29(31-21-24-12-5-2-6-13-24)34-30(33-27)32-22-26-16-9-15-25-14-7-8-17-28(25)26/h1-17,20H,18-19,21-22H2,(H2,31,32,33,34)
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>1.00E+6n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled nuclear receptor domain of steroid receptor coactivator 3 ...


J Med Chem 51: 6512-30 (2008)


Article DOI: 10.1021/jm800698b
BindingDB Entry DOI: 10.7270/Q2KD1XRF
More data for this
Ligand-Target Pair
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