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PubMed code 14971899

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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 beta


(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 1.5n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474781
PNG
(CHEMBL19195)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C25H27NO2/c1-4-24(19-8-6-5-7-9-19)25(20-10-14-22(27)15-11-20)21-12-16-23(17-13-21)28-18-26(2)3/h5-17,27H,4,18H2,1-3H3/b25-24+
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n/an/a 5n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474783
PNG
(CHEMBL278308)
Show SMILES CCC(C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(N)=O)cc1)c1ccccc1
Show InChI InChI=1S/C39H47N3O7/c1-3-35(30-7-5-4-6-8-30)38(31-10-14-33(43)15-11-31)32-12-16-34(17-13-32)48-22-20-42(2)19-21-46-23-24-47-25-26-49-41-28-29-9-18-37(44)36(27-29)39(40)45/h4-18,27-28,35,38,43-44H,3,19-26H2,1-2H3,(H2,40,45)/b41-28+
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n/an/a 150n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474779
PNG
(CHEMBL19481)
Show SMILES CCC(C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO\N=C\c2ccc(O)c(c2)C(N)=O)cc1)c1ccccc1
Show InChI InChI=1S/C37H43N3O6/c1-3-33(28-7-5-4-6-8-28)36(29-10-14-31(41)15-11-29)30-12-16-32(17-13-30)45-22-20-40(2)19-21-44-23-24-46-39-26-27-9-18-35(42)34(25-27)37(38)43/h4-18,25-26,33,36,41-42H,3,19-24H2,1-2H3,(H2,38,43)/b39-26+
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n/an/a 150n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474784
PNG
(CHEMBL410193)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCNC2CC(O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)OC(C)C2O)cc1)c1ccccc1
Show InChI InChI=1S/C67H74N4O18/c1-5-46(41-10-7-6-8-11-41)56(42-15-19-44(73)20-16-42)43-17-21-45(22-18-43)86-27-25-71(3)24-26-84-28-29-85-30-31-87-70-36-40-14-23-51(74)48(32-40)66(81)69-38-68-50-33-55(88-39(2)61(50)76)89-53-35-67(82,54(75)37-72)34-49-58(53)65(80)60-59(63(49)78)62(77)47-12-9-13-52(83-4)57(47)64(60)79/h6-23,32,36,39,50,53,55,61,68,72-74,76,78,80,82H,5,24-31,33-35,37-38H2,1-4H3,(H,69,81)/b56-46+,70-36+/t39?,50?,53-,55?,61?,67-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474782
PNG
(CHEMBL19535)
Show SMILES CCC(C(c1ccc(O)cc1)c1ccc(OCCN(C)CCO\N=C\c2ccc(O)c(c2)C(N)=O)cc1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-3-31(26-7-5-4-6-8-26)34(27-10-14-29(39)15-11-27)28-12-16-30(17-13-28)42-21-19-38(2)20-22-43-37-24-25-9-18-33(40)32(23-25)35(36)41/h4-18,23-24,31,34,39-40H,3,19-22H2,1-2H3,(H2,36,41)/b37-24+
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n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474785
PNG
(CHEMBL266185)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCO\N=C\c2ccc(O)c(c2)C(=O)NCNC2CC(O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)OC(C)C2O)cc1)c1ccccc1
Show InChI InChI=1S/C63H66N4O16/c1-5-42(37-10-7-6-8-11-37)52(38-15-19-40(69)20-16-38)39-17-21-41(22-18-39)80-26-24-67(3)25-27-81-66-32-36-14-23-47(70)44(28-36)62(77)65-34-64-46-29-51(82-35(2)57(46)72)83-49-31-63(78,50(71)33-68)30-45-54(49)61(76)56-55(59(45)74)58(73)43-12-9-13-48(79-4)53(43)60(56)75/h6-23,28,32,35,46,49,51,57,64,68-70,72,74,76,78H,5,24-27,29-31,33-34H2,1-4H3,(H,65,77)/b52-42+,66-32+/t35?,46?,49-,51?,57?,63-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50474780
PNG
(CHEMBL266703)
Show SMILES CC\C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCO\N=C\c2ccc(O)c(c2)C(=O)NCNC2CC(O[C@H]3C[C@@](O)(Cc4c(O)c5C(=O)c6cccc(OC)c6C(=O)c5c(O)c34)C(=O)CO)OC(C)C2O)cc1)c1ccccc1
Show InChI InChI=1S/C65H70N4O17/c1-5-44(39-10-7-6-8-11-39)54(40-15-19-42(71)20-16-40)41-17-21-43(22-18-41)83-27-25-69(3)24-26-82-28-29-84-68-34-38-14-23-49(72)46(30-38)64(79)67-36-66-48-31-53(85-37(2)59(48)74)86-51-33-65(80,52(73)35-70)32-47-56(51)63(78)58-57(61(47)76)60(75)45-12-9-13-50(81-4)55(45)62(58)77/h6-23,30,34,37,48,51,53,59,66,70-72,74,76,78,80H,5,24-29,31-33,35-36H2,1-4H3,(H,67,79)/b54-44+,68-34+/t37?,48?,51-,53?,59?,65-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
Estrogen receptor beta


(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 2.00E+3n/an/an/an/an/an/a



University of Colorado

Curated by ChEMBL


Assay Description
Inhibition of [3H]E2 binding to estrogen receptor alpha in MCF-7 cell lysate

J Med Chem 47: 1193-206 (2004)


Article DOI: 10.1021/jm030352r
BindingDB Entry DOI: 10.7270/Q2M61P0X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%