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PubMed code 11965371

Compile data set for download or QSAR
Found 4 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


(Homo sapiens (Human))		BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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PubMed
n/an/a 0.330n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from Estrogen receptor alpha

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


BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from Estrogen receptor alpha

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


BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 8.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of radioligand from Estrogen receptor alpha

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


BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair
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 |(2.39,-7.45,;2.41,-8.99,;3.74,-9.75,;5.07,-8.97,;6.42,-9.73,;6.42,-11.27,;5.06,-7.43,;3.72,-6.67,;3.72,-5.13,;5.04,-4.35,;5.02,-2.81,;6.35,-2.04,;7.7,-2.8,;9.03,-2.01,;10.37,-2.78,;10.37,-4.32,;11.7,-2.01,;13.03,-2.76,;13.04,-4.3,;11.71,-5.09,;11.72,-6.63,;13.05,-7.37,;14.38,-6.61,;14.38,-5.07,;15.94,-7.19,;16.99,-6.02,;16.82,-8.17,;13.07,-8.91,;11.74,-9.69,;10.41,-8.92,;9.08,-9.69,;9.08,-11.23,;7.73,-12,;10.41,-12,;11.74,-11.23,;13.07,-12,;14.4,-11.22,;15.75,-11.98,;17.09,-11.21,;18.18,-12.3,;17.06,-9.64,;15.73,-8.9,;14.4,-9.67,;6.38,-5.11,;6.4,-6.63,;3.76,-11.29,;5.09,-12.04,;5.12,-13.58,;3.79,-14.36,;3.8,-15.9,;2.43,-13.6,;2.43,-12.06,)|
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)


BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%