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Compile Data Set for Download or QSAR

Found 17 hits of kd for UniProtKB: P03372   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Estrogen receptor


(Homo sapiens (Human))
BDBM50112407
PNG
(5-(3-{4-[1-ethyl-2-(4-hydroxyphenyl)-(E)-1-butenyl...)
Show SMILES CC\C(=C(\CC)c1ccc(OCCCC(=O)NCc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C43H39NO8/c1-3-33(27-8-12-29(45)13-9-27)34(4-2)28-10-16-32(17-11-28)51-21-5-6-41(48)44-25-26-7-18-35(38(22-26)43(49)50)42-36-19-14-30(46)23-39(36)52-40-24-31(47)15-20-37(40)42/h7-20,22-24,45-46H,3-6,21,25H2,1-2H3,(H,44,48)(H,49,50)/b34-33+
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n/an/an/a 5.80n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant for Estrogen receptor alpha


Bioorg Med Chem Lett 12: 1283-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00144-0
BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/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=1/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-/s2
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n/an/an/a 118n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence o...


J Med Chem 60: 8731-8740 (2017)


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


(Homo sapiens (Human))
BDBM50192460
PNG
(4-(4-hydroxyphenyl)-N-methyl-3-phenylanthranylaldo...)
Show SMILES CNc1c(CN=O)ccc(-c2ccc(O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C20H18N2O2/c1-21-20-16(13-22-24)9-12-18(14-7-10-17(23)11-8-14)19(20)15-5-3-2-4-6-15/h2-12,21,23H,13H2,1H3
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n/an/an/a 3.70n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


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


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
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 0.200n/an/an/an/an/a



Institute of Radiological and Medical Sciences

Curated by ChEMBL


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


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)
Estrogen receptor


(Homo sapiens (Human))
BDBM50140252
PNG
(CHEMBL3754474)
Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCCCCCCC[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=1/C63H103N19O17/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/h29-30,32-35,39-47,83H,8-28,31,64H2,1-7H3,(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)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/s2
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n/an/an/a 352n/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin)


Bioorg Med Chem Lett 26: 707-13 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.084
BindingDB Entry DOI: 10.7270/Q2668G28
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 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


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)
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 0.200n/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


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


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)
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 0.200n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERalpha 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)
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 0.200n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity to human full-length ERalpha 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)
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 0.200n/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 alpha 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))
BDBM50228835
PNG
(CHEMBL4087385)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C89H128N24O20/c1-9-48(8)73(113-72(118)44-104-76(121)60(106-75(120)58(90)18-14-32-99-86(92)93)20-12-13-31-98-74(119)49-23-26-55-54(38-49)85(131)133-89(55)56-27-24-51(114)40-68(56)132-69-41-52(115)25-28-57(69)89)83(128)112-66(37-47(6)7)81(126)108-61(21-15-33-100-87(94)95)78(123)107-62(22-16-34-101-88(96)97)79(124)110-65(36-46(4)5)82(127)111-64(35-45(2)3)80(125)109-63(29-30-70(91)116)77(122)103-43-71(117)105-67(84(129)130)39-50-42-102-59-19-11-10-17-53(50)59/h10-11,17,19,23-28,38,40-42,45-48,58,60-67,73,102,114-115H,9,12-16,18,20-22,29-37,39,43-44,90H2,1-8H3,(H2,91,116)(H,98,119)(H,103,122)(H,104,121)(H,105,117)(H,106,120)(H,107,123)(H,108,126)(H,109,125)(H,110,124)(H,111,127)(H,112,128)(H,113,118)(H,129,130)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t48-,58-,60-,61-,62-,63-,64-,65-,66-,67-,73-/s2
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n/an/an/a 162n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228836
PNG
(CHEMBL4060042)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CC[S+]([O-])CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O21S/c1-9-52(8)78(118-77(125)48-119-36-38-141(138)37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)140-94(59)60-27-24-55(120)44-72(60)139-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,141?/s2
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n/an/an/a 386n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228836
PNG
(CHEMBL4060042)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CC[S+]([O-])CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O21S/c1-9-52(8)78(118-77(125)48-119-36-38-141(138)37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)140-94(59)60-27-24-55(120)44-72(60)139-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,141?/s2
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n/an/an/a 184n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228869
PNG
(CHEMBL4081947)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CCSCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O20S/c1-9-52(8)78(118-77(125)48-119-36-38-140-37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)139-94(59)60-27-24-55(120)44-72(60)138-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-/s2
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n/an/an/a 212n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/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=1/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-/s2
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n/an/an/a 85n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/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=1/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-/s2
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n/an/an/a 67n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence o...


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
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 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


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


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)