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PubMed code 20144545

Compile data set for download or QSAR
Found 19 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
Androgen Receptor


(Homo sapiens (human))
BDBM50253371
PNG
(CHEMBL522172 | N4-Isobutyl-6-(2-naphthalen-1-yl-et...)
Show SMILES CC(C)CNc1cc(CCc2cccc3ccccc23)nc(NCc2cccc3ccccc23)n1
Show InChI InChI=1S/C31H32N4/c1-22(2)20-32-30-19-27(18-17-25-13-7-11-23-9-3-5-15-28(23)25)34-31(35-30)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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1.50E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of AR


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313149
PNG
(6-(2-benzylpyridin-4-yl)-3-hydroxy-5-isobutyl-1-(n...)
Show SMILES CC(C)Cc1cc(O)c(=O)n(Cc2ccc3ccccc3c2)c1-c1ccnc(Cc2ccccc2)c1
Show InChI InChI=1S/C32H30N2O2/c1-22(2)16-28-20-30(35)32(36)34(21-24-12-13-25-10-6-7-11-26(25)17-24)31(28)27-14-15-33-29(19-27)18-23-8-4-3-5-9-23/h3-15,17,19-20,22,35H,16,18,21H2,1-2H3
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4.20E+3n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of ER


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313148
PNG
(CHEMBL1087884 | N2,N4,6-triisobutylpyrimidine-2,4-...)
Show SMILES CC(C)CNc1cc(CC(C)C)nc(NCC(C)C)n1
Show InChI InChI=1S/C16H30N4/c1-11(2)7-14-8-15(17-9-12(3)4)20-16(19-14)18-10-13(5)6/h8,11-13H,7,9-10H2,1-6H3,(H2,17,18,19,20)
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2.90E+4n/an/an/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibition of ER


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313152
PNG
((3R,5S)-5-((R)-2-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)...)
Show SMILES C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activa...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313152
PNG
((3R,5S)-5-((R)-2-((1R,3aS,7aR,E)-4-((Z)-2-((3S,5R)...)
Show SMILES C[C@H](C[C@H]1C[C@@](C)(O)C(=O)N1CCc1ccccc1)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C
Show InChI InChI=1S/C35H49NO4/c1-23(19-28-22-35(4,40)33(39)36(28)18-16-25-9-6-5-7-10-25)30-14-15-31-26(11-8-17-34(30,31)3)12-13-27-20-29(37)21-32(38)24(27)2/h5-7,9-10,12-13,23,28-32,37-38,40H,2,8,11,14-22H2,1,3-4H3/b26-12+,27-13-/t23-,28+,29-,30-,31+,32+,34-,35-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 300 nM 1,25-(OH)2D3-induced transcriptional acti...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313153
PNG
((S)-tert-butyl 2-(2,7-diisobutyl-4-isopentyl-3-oxo...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(NCCNC(=O)OC(C)(C)C)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C29H50N4O3/c1-19(2)10-13-33-18-23-16-22(14-20(3)4)24(30-11-12-31-28(35)36-29(7,8)9)17-25(23)32-26(27(33)34)15-21(5)6/h16-17,19-21,26,30,32H,10-15,18H2,1-9H3,(H,31,35)/t26-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313151
PNG
((S)-8-amino-2-isobutyl-4-isopentyl-7-(2-methylprop...)
Show SMILES CC(C)CCN1Cc2cc(C=C(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H35N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h9,11-12,14,16,21,24H,7-8,10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activa...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313151
PNG
((S)-8-amino-2-isobutyl-4-isopentyl-7-(2-methylprop...)
Show SMILES CC(C)CCN1Cc2cc(C=C(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H35N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h9,11-12,14,16,21,24H,7-8,10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50313151
PNG
((S)-8-amino-2-isobutyl-4-isopentyl-7-(2-methylprop...)
Show SMILES CC(C)CCN1Cc2cc(C=C(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H35N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h9,11-12,14,16,21,24H,7-8,10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant ERbeta LBD expressed in HEK293 cells assessed as inhibition of 0.3 nM estradiol-induced transcriptional acti...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313151
PNG
((S)-8-amino-2-isobutyl-4-isopentyl-7-(2-methylprop...)
Show SMILES CC(C)CCN1Cc2cc(C=C(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H35N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h9,11-12,14,16,21,24H,7-8,10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 300 nM 1,25-(OH)2D3-induced transcriptional acti...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313154
PNG
((S)-8-(2-aminoethylamino)-2,7-diisobutyl-4-isopent...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(NCCN)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C24H42N4O/c1-16(2)7-10-28-15-20-13-19(11-17(3)4)21(26-9-8-25)14-22(20)27-23(24(28)29)12-18(5)6/h13-14,16-18,23,26-27H,7-12,15,25H2,1-6H3/t23-/m0/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313156
PNG
((S)-1-(2,7-diisobutyl-4-isopentyl-3-oxo-2,3,4,5-te...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(cc2N[C@@H](CC(C)C)C1=O)N=C(N)N
Show InChI InChI=1S/C23H39N5O/c1-14(2)7-8-28-13-18-11-17(9-15(3)4)19(27-23(24)25)12-20(18)26-21(22(28)29)10-16(5)6/h11-12,14-16,21,26H,7-10,13H2,1-6H3,(H4,24,25,27)/t21-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313155
PNG
((S)-N-(2-(2,7-diisobutyl-4-isopentyl-3-oxo-2,3,4,5...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(NCCNC(C)=O)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C26H44N4O2/c1-17(2)8-11-30-16-22-14-21(12-18(3)4)23(28-10-9-27-20(7)31)15-24(22)29-25(26(30)32)13-19(5)6/h14-15,17-19,25,28-29H,8-13,16H2,1-7H3,(H,27,31)/t25-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313151
PNG
((S)-8-amino-2-isobutyl-4-isopentyl-7-(2-methylprop...)
Show SMILES CC(C)CCN1Cc2cc(C=C(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H35N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h9,11-12,14,16,21,24H,7-8,10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant ERalpha LBD expressed in HEK293 cells assessed as inhibition of 0.3 nM estradiol-induced transcriptional act...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313150
PNG
(8-amino-2,7-diisobutyl-4-isopentyl-4,5-dihydro-1H-...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H37N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h11-12,14-16,21,24H,7-10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 300 nM 1,25-(OH)2D3-induced transcriptional acti...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313150
PNG
(8-amino-2,7-diisobutyl-4-isopentyl-4,5-dihydro-1H-...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H37N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h11-12,14-16,21,24H,7-10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant VDR LBD expressed in HEK293 cells assessed as inhibition of 3 nM 1,25-(OH)2D3-induced transcriptional activa...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50313150
PNG
(8-amino-2,7-diisobutyl-4-isopentyl-4,5-dihydro-1H-...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H37N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h11-12,14-16,21,24H,7-10,13,23H2,1-6H3/t21-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant ERbeta LBD expressed in HEK293 cells assessed as inhibition of 0.3 nM estradiol-induced transcriptional acti...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM50313150
PNG
(8-amino-2,7-diisobutyl-4-isopentyl-4,5-dihydro-1H-...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H37N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h11-12,14-16,21,24H,7-10,13,23H2,1-6H3/t21-/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50313150
PNG
(8-amino-2,7-diisobutyl-4-isopentyl-4,5-dihydro-1H-...)
Show SMILES CC(C)CCN1Cc2cc(CC(C)C)c(N)cc2N[C@@H](CC(C)C)C1=O
Show InChI InChI=1S/C22H37N3O/c1-14(2)7-8-25-13-18-11-17(9-15(3)4)19(23)12-20(18)24-21(22(25)26)10-16(5)6/h11-12,14-16,21,24H,7-10,13,23H2,1-6H3/t21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Antagonist activity at human recombinant ERalpha LBD expressed in HEK293 cells assessed as inhibition of 0.3 nM estradiol-induced transcriptional act...


Bioorg Med Chem Lett 20: 1712-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.079
BindingDB Entry DOI: 10.7270/Q2TM7B76
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%