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Compile Data Set for Download or QSAR

Found 475 hits with Last Name = 'drewry' and Initial = 'dh'   
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))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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0.220n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
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 [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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2.20n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
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 [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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3.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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4.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50102194
PNG
(4-(4-Benzyl-4'-phenyl-3,4,5,6-tetrahydro-2H-[1,2']...)
Show SMILES Cc1cc(ccc1O)-c1cc(cc(n1)N1CCC(Cc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H30N2O/c1-22-18-26(12-13-29(22)33)28-20-27(25-10-6-3-7-11-25)21-30(31-28)32-16-14-24(15-17-32)19-23-8-4-2-5-9-23/h2-13,18,20-21,24,33H,14-17,19H2,1H3
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20n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102204
PNG
(2-Methyl-4-[4-phenyl-6-(propyl-pyridin-2-ylmethyl-...)
Show SMILES CCCN(Cc1ccccn1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C27H27N3O/c1-3-15-30(19-24-11-7-8-14-28-24)27-18-23(21-9-5-4-6-10-21)17-25(29-27)22-12-13-26(31)20(2)16-22/h4-14,16-18,31H,3,15,19H2,1-2H3
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70n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102194
PNG
(4-(4-Benzyl-4'-phenyl-3,4,5,6-tetrahydro-2H-[1,2']...)
Show SMILES Cc1cc(ccc1O)-c1cc(cc(n1)N1CCC(Cc2ccccc2)CC1)-c1ccccc1
Show InChI InChI=1S/C30H30N2O/c1-22-18-26(12-13-29(22)33)28-20-27(25-10-6-3-7-11-25)21-30(31-28)32-16-14-24(15-17-32)19-23-8-4-2-5-9-23/h2-13,18,20-21,24,33H,14-17,19H2,1H3
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110n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102205
PNG
(4-[6-(Benzyl-phenethyl-amino)-4-phenyl-pyridin-2-y...)
Show SMILES Cc1cc(ccc1O)-c1cc(cc(n1)N(CCc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C33H30N2O/c1-25-21-29(17-18-32(25)36)31-22-30(28-15-9-4-10-16-28)23-33(34-31)35(24-27-13-7-3-8-14-27)20-19-26-11-5-2-6-12-26/h2-18,21-23,36H,19-20,24H2,1H3
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130n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102190
PNG
(2-Methyl-4-[6-(methyl-phenethyl-amino)-4-phenyl-py...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C27H26N2O/c1-20-17-23(13-14-26(20)30)25-18-24(22-11-7-4-8-12-22)19-27(28-25)29(2)16-15-21-9-5-3-6-10-21/h3-14,17-19,30H,15-16H2,1-2H3
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160n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102191
PNG
(4-[4-Phenyl-6-(propyl-pyridin-2-ylmethyl-amino)-py...)
Show SMILES CCCN(Cc1ccccn1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-2-16-29(19-23-10-6-7-15-27-23)26-18-22(20-8-4-3-5-9-20)17-25(28-26)21-11-13-24(30)14-12-21/h3-15,17-18,30H,2,16,19H2,1H3
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180n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102197
PNG
(4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl...)
Show SMILES CC(C)CN(C)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C23H26N2O/c1-16(2)15-25(4)23-14-20(18-8-6-5-7-9-18)13-21(24-23)19-10-11-22(26)17(3)12-19/h5-14,16,26H,15H2,1-4H3
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210n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102205
PNG
(4-[6-(Benzyl-phenethyl-amino)-4-phenyl-pyridin-2-y...)
Show SMILES Cc1cc(ccc1O)-c1cc(cc(n1)N(CCc1ccccc1)Cc1ccccc1)-c1ccccc1
Show InChI InChI=1S/C33H30N2O/c1-25-21-29(17-18-32(25)36)31-22-30(28-15-9-4-10-16-28)23-33(34-31)35(24-27-13-7-3-8-14-27)20-19-26-11-5-2-6-12-26/h2-18,21-23,36H,19-20,24H2,1H3
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250n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102204
PNG
(2-Methyl-4-[4-phenyl-6-(propyl-pyridin-2-ylmethyl-...)
Show SMILES CCCN(Cc1ccccn1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C27H27N3O/c1-3-15-30(19-24-11-7-8-14-28-24)27-18-23(21-9-5-4-6-10-21)17-25(29-27)22-12-13-26(31)20(2)16-22/h4-14,16-18,31H,3,15,19H2,1-2H3
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330n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102203
PNG
(4-[6-(Benzyl-methyl-amino)-4-phenyl-pyridin-2-yl]-...)
Show SMILES CN(Cc1ccccc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H24N2O/c1-19-15-22(13-14-25(19)29)24-16-23(21-11-7-4-8-12-21)17-26(27-24)28(2)18-20-9-5-3-6-10-20/h3-17,29H,18H2,1-2H3
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380n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102193
PNG
(2-Methyl-4-[6-(methyl-naphthalen-1-ylmethyl-amino)...)
Show SMILES CN(Cc1cccc2ccccc12)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C30H26N2O/c1-21-17-24(15-16-29(21)33)28-18-26(22-9-4-3-5-10-22)19-30(31-28)32(2)20-25-13-8-12-23-11-6-7-14-27(23)25/h3-19,33H,20H2,1-2H3
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450n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora A ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102201
PNG
(4-[6-(Methyl-phenethyl-amino)-4-phenyl-pyridin-2-y...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C26H24N2O/c1-28(17-16-20-8-4-2-5-9-20)26-19-23(21-10-6-3-7-11-21)18-25(27-26)22-12-14-24(29)15-13-22/h2-15,18-19,29H,16-17H2,1H3
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490n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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492n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102196
PNG
(4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl...)
Show SMILES CC(C)CN(C)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C22H24N2O/c1-16(2)15-24(3)22-14-19(17-7-5-4-6-8-17)13-21(23-22)18-9-11-20(25)12-10-18/h4-14,16,25H,15H2,1-3H3
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620n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102202
PNG
(4-[6-(Methyl-phenethyl-amino)-4-o-tolyl-pyridin-2-...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1C
Show InChI InChI=1S/C27H26N2O/c1-20-8-6-7-11-25(20)23-18-26(22-12-14-24(30)15-13-22)28-27(19-23)29(2)17-16-21-9-4-3-5-10-21/h3-15,18-19,30H,16-17H2,1-2H3
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650n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102197
PNG
(4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl...)
Show SMILES CC(C)CN(C)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C23H26N2O/c1-16(2)15-25(4)23-14-20(18-8-6-5-7-9-18)13-21(24-23)19-10-11-22(26)17(3)12-19/h5-14,16,26H,15H2,1-4H3
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660n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102200
PNG
(4-[6-(Butyl-methyl-amino)-4-phenyl-pyridin-2-yl]-2...)
Show SMILES CCCCN(C)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C23H26N2O/c1-4-5-13-25(3)23-16-20(18-9-7-6-8-10-18)15-21(24-23)19-11-12-22(26)17(2)14-19/h6-12,14-16,26H,4-5,13H2,1-3H3
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660n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102190
PNG
(2-Methyl-4-[6-(methyl-phenethyl-amino)-4-phenyl-py...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C27H26N2O/c1-20-17-23(13-14-26(20)30)25-18-24(22-11-7-4-8-12-22)19-27(28-25)29(2)16-15-21-9-5-3-6-10-21/h3-14,17-19,30H,15-16H2,1-2H3
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680n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102191
PNG
(4-[4-Phenyl-6-(propyl-pyridin-2-ylmethyl-amino)-py...)
Show SMILES CCCN(Cc1ccccn1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-2-16-29(19-23-10-6-7-15-27-23)26-18-22(20-8-4-3-5-9-20)17-25(28-26)21-11-13-24(30)14-12-21/h3-15,17-18,30H,2,16,19H2,1H3
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710n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102200
PNG
(4-[6-(Butyl-methyl-amino)-4-phenyl-pyridin-2-yl]-2...)
Show SMILES CCCCN(C)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C23H26N2O/c1-4-5-13-25(3)23-16-20(18-9-7-6-8-10-18)15-21(24-23)19-11-12-22(26)17(2)14-19/h6-12,14-16,26H,4-5,13H2,1-3H3
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790n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102195
PNG
(4-[6-(Ethyl-pyridin-4-ylmethyl-amino)-4-phenyl-pyr...)
Show SMILES CCN(Cc1ccncc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-3-29(18-20-11-13-27-14-12-20)26-17-23(21-7-5-4-6-8-21)16-24(28-26)22-9-10-25(30)19(2)15-22/h4-17,30H,3,18H2,1-2H3
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830n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102195
PNG
(4-[6-(Ethyl-pyridin-4-ylmethyl-amino)-4-phenyl-pyr...)
Show SMILES CCN(Cc1ccncc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-3-29(18-20-11-13-27-14-12-20)26-17-23(21-7-5-4-6-8-21)16-24(28-26)22-9-10-25(30)19(2)15-22/h4-17,30H,3,18H2,1-2H3
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1.00E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102201
PNG
(4-[6-(Methyl-phenethyl-amino)-4-phenyl-pyridin-2-y...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C26H24N2O/c1-28(17-16-20-8-4-2-5-9-20)26-19-23(21-10-6-3-7-11-21)18-25(27-26)22-12-14-24(29)15-13-22/h2-15,18-19,29H,16-17H2,1H3
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1.05E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102202
PNG
(4-[6-(Methyl-phenethyl-amino)-4-o-tolyl-pyridin-2-...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1C
Show InChI InChI=1S/C27H26N2O/c1-20-8-6-7-11-25(20)23-18-26(22-12-14-24(30)15-13-22)28-27(19-23)29(2)17-16-21-9-4-3-5-10-21/h3-15,18-19,30H,16-17H2,1-2H3
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1.10E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102203
PNG
(4-[6-(Benzyl-methyl-amino)-4-phenyl-pyridin-2-yl]-...)
Show SMILES CN(Cc1ccccc1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H24N2O/c1-19-15-22(13-14-25(19)29)24-16-23(21-11-7-4-8-12-21)17-26(27-24)28(2)18-20-9-5-3-6-10-20/h3-17,29H,18H2,1-2H3
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1.12E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102198
PNG
(4-{6-[Bis-(2-ethoxy-ethyl)-amino]-4-phenyl-pyridin...)
Show SMILES CCOCCN(CCOCC)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H32N2O3/c1-4-30-15-13-28(14-16-31-5-2)26-19-23(21-9-7-6-8-10-21)18-24(27-26)22-11-12-25(29)20(3)17-22/h6-12,17-19,29H,4-5,13-16H2,1-3H3
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1.17E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102199
PNG
(2-Methyl-4-{6-[methyl-(2-pyridin-2-yl-ethyl)-amino...)
Show SMILES CN(CCc1ccccn1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-19-16-21(11-12-25(19)30)24-17-22(20-8-4-3-5-9-20)18-26(28-24)29(2)15-13-23-10-6-7-14-27-23/h3-12,14,16-18,30H,13,15H2,1-2H3
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1.26E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102196
PNG
(4-[6-(Isobutyl-methyl-amino)-4-phenyl-pyridin-2-yl...)
Show SMILES CC(C)CN(C)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccccc1
Show InChI InChI=1S/C22H24N2O/c1-16(2)15-24(3)22-14-19(17-7-5-4-6-8-17)13-21(23-22)18-9-11-20(25)12-10-18/h4-14,16,25H,15H2,1-3H3
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1.26E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102193
PNG
(2-Methyl-4-[6-(methyl-naphthalen-1-ylmethyl-amino)...)
Show SMILES CN(Cc1cccc2ccccc12)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C30H26N2O/c1-21-17-24(15-16-29(21)33)28-18-26(22-9-4-3-5-10-22)19-30(31-28)32(2)20-25-13-8-12-23-11-6-7-14-27(23)25/h3-19,33H,20H2,1-2H3
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1.41E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102198
PNG
(4-{6-[Bis-(2-ethoxy-ethyl)-amino]-4-phenyl-pyridin...)
Show SMILES CCOCCN(CCOCC)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H32N2O3/c1-4-30-15-13-28(14-16-31-5-2)26-19-23(21-9-7-6-8-10-21)18-24(27-26)22-11-12-25(29)20(3)17-22/h6-12,17-19,29H,4-5,13-16H2,1-3H3
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2.00E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102199
PNG
(2-Methyl-4-{6-[methyl-(2-pyridin-2-yl-ethyl)-amino...)
Show SMILES CN(CCc1ccccn1)c1cc(cc(n1)-c1ccc(O)c(C)c1)-c1ccccc1
Show InChI InChI=1S/C26H25N3O/c1-19-16-21(11-12-25(19)30)24-17-22(20-8-4-3-5-9-20)18-26(28-24)29(2)15-13-23-10-6-7-14-27-23/h3-12,14,16-18,30H,13,15H2,1-2H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50102192
PNG
(4-[4-(4-hydroxyphenyl)-6-methyl(phenethyl)amino-2-...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C26H24N2O2/c1-28(16-15-19-5-3-2-4-6-19)26-18-22(20-7-11-23(29)12-8-20)17-25(27-26)21-9-13-24(30)14-10-21/h2-14,17-18,29-30H,15-16H2,1H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor alpha by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50102192
PNG
(4-[4-(4-hydroxyphenyl)-6-methyl(phenethyl)amino-2-...)
Show SMILES CN(CCc1ccccc1)c1cc(cc(n1)-c1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C26H24N2O2/c1-28(16-15-19-5-3-2-4-6-19)26-18-22(20-7-11-23(29)12-8-20)17-25(27-26)21-9-13-24(30)14-10-21/h2-14,17-18,29-30H,15-16H2,1H3
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>3.00E+3n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Ability to displace [3H]-17-beta-estradiol from Estrogen receptor beta by scintillation proximity assay.


Bioorg Med Chem Lett 11: 1939-42 (2001)


BindingDB Entry DOI: 10.7270/Q2ZK5FZ0
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against PR beta-mediated transactivation of MMTV luciferase reporter gene in BacMam transduced progesterone-stimulated CV1 cells


Bioorg Med Chem Lett 16: 3777-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.055
BindingDB Entry DOI: 10.7270/Q2HM59RZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316497
PNG
(CHEMBL1097106 | N-{4-[1-(2,3-Dihydroxypropyl)-4-(1...)
Show SMILES OCC(O)Cn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316473
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316475
PNG
(CHEMBL1097191 | N-Ethyl-N'-[4-(1-ethyl-4-{2-[4-(1-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-13-11-24(12-14-25)30-28(21-39(4-2)37-30)26-15-16-34-31-27(26)19-29(36-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,3-6,17-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50316471
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-13-11-22(12-14-23)28-26(19-37(6-2)35-28)24-15-16-32-29-25(24)17-27(34-29)21-9-7-20(8-10-21)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method


J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
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