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Compile Data Set for Download or QSAR

Found 25 hits of kd for UniProtKB: Q92731   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERbeta


J Med Chem 49: 5001-12 (2006)


Article DOI: 10.1021/jm060560u
BindingDB Entry DOI: 10.7270/Q2ZG6RVQ
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 C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 4.10n/an/an/an/an/a



Wuhan University

Curated by ChEMBL


Assay Description
Binding affinity to ERbeta (unknown origin) assessed as dissociation constant incubated for 2 hrs by fluorescence tracer based competitive fluorometr...


Eur J Med Chem 172: 48-61 (2019)


Article DOI: 10.1016/j.ejmech.2019.03.058
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor beta


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor beta


Bioorg Med Chem 17: 3528-35 (2009)


Article DOI: 10.1016/j.bmc.2009.04.016
BindingDB Entry DOI: 10.7270/Q22R3RP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERbeta receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity to human full-length ERbeta receptor


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
3D
3D Structure (crystal)
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Binding affinity to human full length estrogen receptor beta by Scatchard plot analysis


J Med Chem 56: 3346-66 (2013)


Article DOI: 10.1021/jm400157e
BindingDB Entry DOI: 10.7270/Q2MK6F7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50242220
PNG
(CHEMBL4066573)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(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(N)=O
Show InChI InChI=1S/C77H109N21O16S/c1-9-42(8)64(73(111)97-57(29-41(6)7)70(108)96-59(32-45-36-84-38-88-45)72(110)93-54(14-12-25-85-75(81)82)66(104)94-56(28-40(4)5)69(107)95-55(27-39(2)3)68(106)91-52(65(80)103)21-22-62(79)101)98-67(105)53(13-10-11-24-78)92-71(109)58(31-44-35-83-37-87-44)90-63(102)23-26-86-76(115)89-43-15-18-49-48(30-43)74(112)114-77(49)50-19-16-46(99)33-60(50)113-61-34-47(100)17-20-51(61)77/h15-20,30,33-42,52-59,64,99-100H,9-14,21-29,31-32,78H2,1-8H3,(H2,79,101)(H2,80,103)(H,83,87)(H,84,88)(H,90,102)(H,91,106)(H,92,109)(H,93,110)(H,94,104)(H,95,107)(H,96,108)(H,97,111)(H,98,105)(H4,81,82,85)(H2,86,89,115)/t42-,52-,53-,54-,55-,56-,57-,58-,59-,64-/m0/s1
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n/an/an/a 213n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 5%DMSO


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
BindingDB Entry DOI: 10.7270/Q2BP056C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50242219
PNG
(CHEMBL4067602)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C(=O)NCC(NC(=O)C(CC(C)(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C75H110N20O17S/c1-12-37(2)58-67(109)93-51(35-74(9,10)11)65(107)94-52(66(108)89-47(16-14-27-83-70(80)81)62(104)91-50(34-73(6,7)8)64(106)92-49(33-72(3,4)5)63(105)88-45(59(77)101)23-24-55(76)98)36-85-60(102)48(32-57(100)95-58)90-61(103)46(15-13-26-82-69(78)79)87-56(99)25-28-84-71(113)86-38-17-20-42-41(29-38)68(110)112-75(42)43-21-18-39(96)30-53(43)111-54-31-40(97)19-22-44(54)75/h17-22,29-31,37,45-52,58,96-97H,12-16,23-28,32-36H2,1-11H3,(H2,76,98)(H2,77,101)(H,85,102)(H,87,99)(H,88,105)(H,89,108)(H,90,103)(H,91,104)(H,92,106)(H,93,109)(H,94,107)(H,95,100)(H4,78,79,82)(H4,80,81,83)(H2,84,86,113)/t37-,45-,46-,47-,48-,49?,50?,51?,52?,58-/m0/s1
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n/an/an/a 297n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERbeta LBD (259 to 498 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of...


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
BindingDB Entry DOI: 10.7270/Q2BP056C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50242218
PNG
(CHEMBL4086339)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NCCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C(=O)NCC(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(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(N)=O
Show InChI InChI=1S/C72H104N20O17S/c1-9-37(8)58-67(106)89-50(28-36(6)7)65(104)90-52(66(105)85-47(13-11-24-81-70(77)78)62(101)86-49(27-35(4)5)64(103)87-48(26-34(2)3)63(102)84-45(59(74)98)20-21-55(73)95)33-82-60(99)51(32-57(97)91-58)88-61(100)46(12-10-23-80-69(75)76)79-25-22-56(96)92-71(110)83-38-14-17-42-41(29-38)68(107)109-72(42)43-18-15-39(93)30-53(43)108-54-31-40(94)16-19-44(54)72/h14-19,29-31,34-37,45-52,58,79,93-94H,9-13,20-28,32-33H2,1-8H3,(H2,73,95)(H2,74,98)(H,82,99)(H,84,102)(H,85,105)(H,86,101)(H,87,103)(H,88,100)(H,89,106)(H,90,104)(H,91,97)(H4,75,76,80)(H4,77,78,81)(H2,83,92,96,110)/t37-,45-,46-,47-,48-,49-,50-,51-,52?,58-/m0/s1
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n/an/an/a 270n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERbeta LBD (259 to 498 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of...


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
BindingDB Entry DOI: 10.7270/Q2BP056C
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462980
PNG
(CHEMBL4243758)
Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C63H101N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h8-9,29-30,32-35,39-47,83H,10-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/m0/s1
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n/an/an/a 632n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462981
PNG
(CHEMBL4247363)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
Show InChI InChI=1S/C64H103N17O16/c1-12-37(8)51-60(95)76-43(24-35(4)5)55(90)74-46(27-40-30-68-33-70-40)59(94)81-63(10,21-17-15-13-14-16-18-22-64(11,62(97)79-51)80-58(93)45(71-38(9)83)26-39-29-67-32-69-39)61(96)78-44(25-36(6)7)56(91)73-42(23-34(2)3)54(89)72-41(19-20-49(65)84)53(88)75-47(28-50(85)86)57(92)77-48(31-82)52(66)87/h13-14,29-30,32-37,41-48,51,82H,12,15-28,31H2,1-11H3,(H2,65,84)(H2,66,87)(H,67,69)(H,68,70)(H,71,83)(H,72,89)(H,73,91)(H,74,90)(H,75,88)(H,76,95)(H,77,92)(H,78,96)(H,79,97)(H,80,93)(H,81,94)(H,85,86)/b14-13-/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-,63-,64-/m0/s1
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n/an/an/a 1.99E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462979
PNG
(CHEMBL4244282)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CS\C=C\CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)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(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
Show InChI InChI=1S/C73H122N22O15S/c1-9-42(8)59-71(110)93-55(35-41(6)7)68(107)89-50(23-17-30-82-72(78)79)63(102)87-49(64(103)91-54(34-40(4)5)69(108)92-53(33-39(2)3)67(106)90-52(25-27-57(76)96)66(105)85-47(60(77)99)26-28-58(97)98)21-11-10-16-32-111-38-56(70(109)95-59)94-65(104)51(24-18-31-83-73(80)81)88-62(101)48(22-14-15-29-74)86-61(100)45(75)36-43-37-84-46-20-13-12-19-44(43)46/h12-13,16,19-20,32,37,39-42,45,47-56,59,84H,9-11,14-15,17-18,21-31,33-36,38,74-75H2,1-8H3,(H2,76,96)(H2,77,99)(H,85,105)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,106)(H,91,103)(H,92,108)(H,93,110)(H,94,104)(H,95,109)(H,97,98)(H4,78,79,82)(H4,80,81,83)/b32-16+/t42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
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n/an/an/a 178n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using ...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462986
PNG
(CHEMBL4244651)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)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(N)=O
Show InChI InChI=1S/C71H120N22O16/c1-12-39(8)57(93-60(100)41(10)83-61(101)48(22-17-29-79-70(75)76)86-63(103)47(21-15-16-28-72)87-68(108)54(84-42(11)94)34-43-35-81-45-20-14-13-19-44(43)45)69(109)92-53(33-38(6)7)66(106)88-49(23-18-30-80-71(77)78)62(102)82-40(9)59(99)90-51(31-36(2)3)67(107)91-52(32-37(4)5)65(105)89-50(24-26-55(73)95)64(104)85-46(58(74)98)25-27-56(96)97/h13-14,19-20,35-41,46-54,57,81H,12,15-18,21-34,72H2,1-11H3,(H2,73,95)(H2,74,98)(H,82,102)(H,83,101)(H,84,94)(H,85,104)(H,86,103)(H,87,108)(H,88,106)(H,89,105)(H,90,99)(H,91,107)(H,92,109)(H,93,100)(H,96,97)(H4,75,76,79)(H4,77,78,80)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/m0/s1
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n/an/an/a 179n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) using ...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462977
PNG
(CHEMBL4247980)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C82H137N23O21/c1-14-47(10)65(102-68(114)51(23-19-22-30-83)92-72(118)57(91-48(11)109)34-49-36-87-41-89-49)78(124)98-56(33-45(6)7)71(117)97-58(35-50-37-88-42-90-50)73(119)93-52(24-26-62(84)110)67(113)95-55(32-44(4)5)70(116)96-54(31-43(2)3)69(115)94-53(25-27-63(85)111)76(122)104-81(12)28-20-17-15-16-18-21-29-82(13,80(126)103-64(46(8)9)66(86)112)105-77(123)61(40-108)100-74(120)59(38-106)99-75(121)60(39-107)101-79(81)125/h15-16,36-37,41-47,51-61,64-65,106-108H,14,17-35,38-40,83H2,1-13H3,(H2,84,110)(H2,85,111)(H2,86,112)(H,87,89)(H,88,90)(H,91,109)(H,92,118)(H,93,119)(H,94,115)(H,95,113)(H,96,116)(H,97,117)(H,98,124)(H,99,121)(H,100,120)(H,101,125)(H,102,114)(H,103,126)(H,104,122)(H,105,123)/b16-15-/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,81-,82-/m0/s1
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n/an/an/a 2.80E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462982
PNG
(CHEMBL4244200)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C86H147N23O23/c1-12-50(8)69(107-75(123)54(26-18-23-37-88)106-84(132)86(11)35-21-16-14-13-15-20-34-85(10,108-51(9)111)83(131)105-53(25-17-22-36-87)71(119)96-58(30-33-67(114)115)72(120)95-55(81(129)109-86)27-19-24-38-89)82(130)103-61(41-49(6)7)78(126)101-62(42-52-44-93-46-94-52)79(127)98-56(28-31-65(90)112)73(121)99-60(40-48(4)5)77(125)100-59(39-47(2)3)76(124)97-57(29-32-66(91)113)74(122)102-63(43-68(116)117)80(128)104-64(45-110)70(92)118/h13-14,44,46-50,53-64,69,110H,12,15-43,45,87-89H2,1-11H3,(H2,90,112)(H2,91,113)(H2,92,118)(H,93,94)(H,95,120)(H,96,119)(H,97,124)(H,98,127)(H,99,121)(H,100,125)(H,101,126)(H,102,122)(H,103,130)(H,104,128)(H,105,131)(H,106,132)(H,107,123)(H,108,111)(H,109,129)(H,114,115)(H,116,117)/b14-13-/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,85-,86-/m0/s1
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n/an/an/a 8.30E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462988
PNG
(CHEMBL4240553)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C66H110N18O14/c1-12-40(8)53(82-55(89)44(21-17-20-26-67)75-59(93)49(74-41(9)86)30-42-32-70-35-72-42)62(96)79-47(28-38(4)5)57(91)78-50(31-43-33-71-36-73-43)61(95)84-65(10)24-18-15-13-14-16-19-25-66(11,64(98)81-51(34-85)54(69)88)83-60(94)45(22-23-52(68)87)76-56(90)46(27-37(2)3)77-58(92)48(29-39(6)7)80-63(65)97/h13-14,32-33,35-40,44-51,53,85H,12,15-31,34,67H2,1-11H3,(H2,68,87)(H2,69,88)(H,70,72)(H,71,73)(H,74,86)(H,75,93)(H,76,90)(H,77,92)(H,78,91)(H,79,96)(H,80,97)(H,81,98)(H,82,89)(H,83,94)(H,84,95)/b14-13-/t40-,44-,45-,46-,47-,48-,49-,50-,51-,53-,65-,66-/m0/s1
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n/an/an/a>1.50E+4n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462978
PNG
(CHEMBL4243051)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(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](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/m0/s1
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n/an/an/a 5.00E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50462975
PNG
(CHEMBL4240793)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C76H131N21O19/c1-12-45(8)60(95-65(108)49(25-18-22-32-78)87-67(110)55(37-47-39-82-41-84-47)90-62(105)48(24-17-21-31-77)86-64(107)51(85-46(9)99)27-28-58(100)101)71(114)91-54(36-44(6)7)70(113)97-75(10)29-19-15-13-14-16-20-30-76(11,73(116)94-56(38-59(102)103)68(111)92-57(40-98)61(79)104)96-69(112)53(35-43(4)5)89-66(109)52(34-42(2)3)88-63(106)50(93-72(75)115)26-23-33-83-74(80)81/h13-14,39,41-45,48-57,60,98H,12,15-38,40,77-78H2,1-11H3,(H2,79,104)(H,82,84)(H,85,99)(H,86,107)(H,87,110)(H,88,106)(H,89,109)(H,90,105)(H,91,114)(H,92,111)(H,93,115)(H,94,116)(H,95,108)(H,96,112)(H,97,113)(H,100,101)(H,102,103)(H4,80,81,83)/b14-13-/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,75-,76-/m0/s1
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n/an/an/a 155n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERbeta LBD (259 to 498 residues) C334S/C369S/C481S triple mutant expressed in Escherichia coli BL21(DE3) by sur...


Bioorg Med Chem Lett 28: 2827-2836 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.062
BindingDB Entry DOI: 10.7270/Q2M90CBB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50473484
PNG
(CHEMBL134597)
Show SMILES CO\N=C\c1ccc(-c2ccccc2)c(c1O)-c1ccccc1
Show InChI InChI=1S/C20H17NO2/c1-23-21-14-17-12-13-18(15-8-4-2-5-9-15)19(20(17)22)16-10-6-3-7-11-16/h2-14,22H,1H3/b21-14+
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n/an/an/a 0.0130n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor beta by displacement of [3H]estradiol


J Med Chem 44: 4288-91 (2001)


Article DOI: 10.1021/jm010948j
BindingDB Entry DOI: 10.7270/Q22N5516
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50133071
PNG
(3'-Hydroxy-[1,1';2',1'']terphenyl-4'-carbaldehyde ...)
Show SMILES Oc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H15NO2/c21-19-16(13-20-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12,21H,13H2
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n/an/an/a 1.70n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor beta by displacement of [3H]estradiol


J Med Chem 44: 4288-91 (2001)


Article DOI: 10.1021/jm010948j
BindingDB Entry DOI: 10.7270/Q22N5516
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50473485
PNG
(CHEMBL138539)
Show SMILES Oc1ccc2c(-c3ccccc3)c(ccc2c1)-c1ccccc1
Show InChI InChI=1S/C22H16O/c23-19-12-14-21-18(15-19)11-13-20(16-7-3-1-4-8-16)22(21)17-9-5-2-6-10-17/h1-15,23H
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n/an/an/a 74n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor beta by displacement of [3H]estradiol


J Med Chem 44: 4288-91 (2001)


Article DOI: 10.1021/jm010948j
BindingDB Entry DOI: 10.7270/Q22N5516
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 100n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor beta by displacement of [3H]estradiol


J Med Chem 44: 4288-91 (2001)


Article DOI: 10.1021/jm010948j
BindingDB Entry DOI: 10.7270/Q22N5516
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50473486
PNG
(CHEMBL137083)
Show SMILES Oc1c(C=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H14O2/c20-13-16-11-12-17(14-7-3-1-4-8-14)18(19(16)21)15-9-5-2-6-10-15/h1-13,21H
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n/an/an/a 0.00800n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor beta by displacement of [3H]estradiol


J Med Chem 44: 4288-91 (2001)


Article DOI: 10.1021/jm010948j
BindingDB Entry DOI: 10.7270/Q22N5516
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
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/a 0.5n/an/an/an/an/a



Institute of Radiological and Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor beta


Bioorg Med Chem 17: 3479-88 (2009)


Article DOI: 10.1016/j.bmc.2009.02.064
BindingDB Entry DOI: 10.7270/Q2T43T0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)