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Compile Data Set for Download or QSAR

Found 1085 hits with Last Name = 'band' and Initial = 'l'   
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
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471981
PNG
(CHEMBL446629)
Show SMILES Cn1cc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H31N3O4/c1-37-23-31(25-10-4-2-5-11-25)36-32(37)20-21-41-27-18-16-24(17-19-27)22-30(34(39)40)35-29-15-9-8-14-28(29)33(38)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1
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 0.692n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471983
PNG
(CHEMBL149876)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)N1CCOCC1
Show InChI InChI=1S/C32H33N3O5S/c1-22-27(34-32(41-22)35-16-19-39-20-17-35)15-18-40-25-13-11-23(12-14-25)21-29(31(37)38)33-28-10-6-5-9-26(28)30(36)24-7-3-2-4-8-24/h2-14,29,33H,15-21H2,1H3,(H,37,38)/t29-/m0/s1
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 0.776n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471980
PNG
(CHEMBL147095)
Show SMILES Cc1ccc(s1)-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)o1
Show InChI InChI=1S/C33H30N2O5S/c1-21-12-17-30(41-21)32-35-27(22(2)40-32)18-19-39-25-15-13-23(14-16-25)20-29(33(37)38)34-28-11-7-6-10-26(28)31(36)24-8-4-3-5-9-24/h3-17,29,34H,18-20H2,1-2H3,(H,37,38)/t29-/m0/s1
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 0.851n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471978
PNG
(CHEMBL147090)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccncc1
Show InChI InChI=1S/C33H29N3O4S/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1
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 0.871n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471951
PNG
(CHEMBL343210)
Show SMILES Cc1cc(no1)-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)s1
Show InChI InChI=1S/C32H29N3O5S/c1-20-18-28(35-40-20)31-34-26(21(2)41-31)16-17-39-24-14-12-22(13-15-24)19-29(32(37)38)33-27-11-7-6-10-25(27)30(36)23-8-4-3-5-9-23/h3-15,18,29,33H,16-17,19H2,1-2H3,(H,37,38)/t29-/m0/s1
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 0.891n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471959
PNG
(CHEMBL146301)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)N1CCN(CC1)C(=O)OC(C)(C)C
Show InChI InChI=1S/C37H42N4O6S/c1-25-30(39-35(48-25)40-19-21-41(22-20-40)36(45)47-37(2,3)4)18-23-46-28-16-14-26(15-17-28)24-32(34(43)44)38-31-13-9-8-12-29(31)33(42)27-10-6-5-7-11-27/h5-17,32,38H,18-24H2,1-4H3,(H,43,44)/t32-/m0/s1
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 0.977n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50085044
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471953
PNG
(CHEMBL356382)
Show SMILES COc1ccc(cc1)-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)o1
Show InChI InChI=1S/C35H32N2O6/c1-23-30(37-34(43-23)26-14-18-27(41-2)19-15-26)20-21-42-28-16-12-24(13-17-28)22-32(35(39)40)36-31-11-7-6-10-29(31)33(38)25-8-4-3-5-9-25/h3-19,32,36H,20-22H2,1-2H3,(H,39,40)/t32-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471968
PNG
(CHEMBL358379)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O4S/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50085044
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(5-methyl-2-...)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50003743
PNG
((-)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471966
PNG
(CHEMBL147935)
Show SMILES Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)nn1-c1ccccc1
Show InChI InChI=1S/C34H31N3O4/c1-24-22-27(36-37(24)28-12-6-3-7-13-28)20-21-41-29-18-16-25(17-19-29)23-32(34(39)40)35-31-15-9-8-14-30(31)33(38)26-10-4-2-5-11-26/h2-19,22,32,35H,20-21,23H2,1H3,(H,39,40)/t32-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471974
PNG
(CHEMBL148950)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccncc1
Show InChI InChI=1S/C33H29N3O5/c1-22-28(36-32(41-22)25-15-18-34-19-16-25)17-20-40-26-13-11-23(12-14-26)21-30(33(38)39)35-29-10-6-5-9-27(29)31(37)24-7-3-2-4-8-24/h2-16,18-19,30,35H,17,20-21H2,1H3,(H,38,39)/t30-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418564
PNG
(CHEMBL423026)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C32H29N3O5/c1-35(32-34-27-13-7-8-14-29(27)40-32)19-20-39-24-17-15-22(16-18-24)21-28(31(37)38)33-26-12-6-5-11-25(26)30(36)23-9-3-2-4-10-23/h2-18,28,33H,19-21H2,1H3,(H,37,38)/t28-/m0/s1
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 1.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471982
PNG
(CHEMBL147384)
Show SMILES Cc1oc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C34H29FN2O5/c1-22-29(37-33(42-22)25-13-15-26(35)16-14-25)19-20-41-27-17-11-23(12-18-27)21-31(34(39)40)36-30-10-6-5-9-28(30)32(38)24-7-3-2-4-8-24/h2-18,31,36H,19-21H2,1H3,(H,39,40)/t31-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471955
PNG
(CHEMBL148797)
Show SMILES Cc1cc(nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H31N3O4/c1-24-22-31(26-10-4-2-5-11-26)36-37(24)20-21-41-28-18-16-25(17-19-28)23-32(34(39)40)35-30-15-9-8-14-29(30)33(38)27-12-6-3-7-13-27/h2-19,22,32,35H,20-21,23H2,1H3,(H,39,40)/t32-/m0/s1
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 1.80n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471970
PNG
(CHEMBL148459)
Show SMILES Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)o1
Show InChI InChI=1S/C33H30N2O5S/c1-21-17-19-41-31(21)32-35-27(22(2)40-32)16-18-39-25-14-12-23(13-15-25)20-29(33(37)38)34-28-11-7-6-10-26(28)30(36)24-8-4-3-5-9-24/h3-15,17,19,29,34H,16,18,20H2,1-2H3,(H,37,38)/t29-/m0/s1
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 1.90n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471948
PNG
(CHEMBL149647)
Show SMILES COCn1c(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)nc1-c1ccccc1
Show InChI InChI=1S/C36H35N3O5/c1-25-33(39(24-43-2)35(37-25)28-13-7-4-8-14-28)21-22-44-29-19-17-26(18-20-29)23-32(36(41)42)38-31-16-10-9-15-30(31)34(40)27-11-5-3-6-12-27/h3-20,32,38H,21-24H2,1-2H3,(H,41,42)/t32-/m0/s1
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 2n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
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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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
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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 2n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471954
PNG
(CHEMBL358325)
Show SMILES CN1CCN(CC1)c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)s1
Show InChI InChI=1S/C33H36N4O4S/c1-23-28(35-33(42-23)37-19-17-36(2)18-20-37)16-21-41-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/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
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471989
PNG
(CHEMBL149835)
Show SMILES Cc1[nH]c(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C34H31N3O4/c1-23-29(37-33(35-23)26-12-6-3-7-13-26)20-21-41-27-18-16-24(17-19-27)22-31(34(39)40)36-30-15-9-8-14-28(30)32(38)25-10-4-2-5-11-25/h2-19,31,36H,20-22H2,1H3,(H,35,37)(H,39,40)/t31-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471963
PNG
(CHEMBL359285)
Show SMILES COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)s1
Show InChI InChI=1S/C31H33N3O5S/c1-21-26(34-31(40-21)32-17-19-38-2)16-18-39-24-14-12-22(13-15-24)20-28(30(36)37)33-27-11-7-6-10-25(27)29(35)23-8-4-3-5-9-23/h3-15,28,33H,16-20H2,1-2H3,(H,32,34)(H,36,37)/t28-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471991
PNG
(CHEMBL146650)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)N1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C33H36N4O6S2/c1-23-28(35-33(44-23)36-17-19-37(20-18-36)45(2,41)42)16-21-43-26-14-12-24(13-15-26)22-30(32(39)40)34-29-11-7-6-10-27(29)31(38)25-8-4-3-5-9-25/h3-15,30,34H,16-22H2,1-2H3,(H,39,40)/t30-/m0/s1
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 2.60n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50264124
PNG
(3-(4-(6-hydroxy-3-pentyl-2-phenylnaphthalen-1-ylox...)
Show SMILES CCCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C30H28O4/c1-2-3-5-10-23-19-24-20-25(31)14-17-27(24)30(29(23)22-8-6-4-7-9-22)34-26-15-11-21(12-16-26)13-18-28(32)33/h4,6-9,11-20,31H,2-3,5,10H2,1H3,(H,32,33)/b18-13+
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 3n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418568
PNG
(CHEMBL146822)
Show SMILES CN(CCOc1ccc(CC(Nc2ccccc2C(=O)Cc2ccccc2)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C33H31N3O5/c1-36(33-35-28-13-7-8-14-31(28)41-33)19-20-40-25-17-15-24(16-18-25)21-29(32(38)39)34-27-12-6-5-11-26(27)30(37)22-23-9-3-2-4-10-23/h2-18,29,34H,19-22H2,1H3,(H,38,39)
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 3.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50000012
PNG
(CHEMBL147826)
Show SMILES CN(CCOc1ccc(CC(Nc2ccccc2Oc2ccccc2)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C31H29N3O5/c1-34(31-33-26-12-6-8-14-29(26)39-31)19-20-37-23-17-15-22(16-18-23)21-27(30(35)36)32-25-11-5-7-13-28(25)38-24-9-3-2-4-10-24/h2-18,27,32H,19-21H2,1H3,(H,35,36)
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 3.70n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50264122
PNG
(3-(4-(3-butyl-6-hydroxy-2-phenylnaphthalen-1-yloxy...)
Show SMILES CCCCc1cc2cc(O)ccc2c(Oc2ccc(\C=C\C(O)=O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C29H26O4/c1-2-3-7-22-18-23-19-24(30)13-16-26(23)29(28(22)21-8-5-4-6-9-21)33-25-14-10-20(11-15-25)12-17-27(31)32/h4-6,8-19,30H,2-3,7H2,1H3,(H,31,32)/b17-12+
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 4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay

Bioorg Med Chem Lett 18: 5075-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.121
BindingDB Entry DOI: 10.7270/Q2C53KNF
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50064451
PNG
(5-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-be...)
Show SMILES Cc1oc(nc1CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)-c1ccccc1
Show InChI InChI=1S/C22H20N2O4S/c1-14-18(23-21(28-14)16-5-3-2-4-6-16)11-12-27-17-9-7-15(8-10-17)13-19-20(25)24-22(26)29-19/h2-10,25H,11-13H2,1H3,(H,24,26)
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 4.30n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471973
PNG
(CHEMBL146231)
Show SMILES Cc1sc(nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)N1CCNCC1
Show InChI InChI=1S/C32H34N4O4S/c1-22-27(35-32(41-22)36-18-16-33-17-19-36)15-20-40-25-13-11-23(12-14-25)21-29(31(38)39)34-28-10-6-5-9-26(28)30(37)24-7-3-2-4-8-24/h2-14,29,33-34H,15-21H2,1H3,(H,38,39)/t29-/m0/s1
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 4.40n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471967
PNG
(CHEMBL342292)
Show SMILES Cc1nc(nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)-c1ccccc1
Show InChI InChI=1S/C33H30N4O4/c1-23-34-32(26-12-6-3-7-13-26)36-37(23)20-21-41-27-18-16-24(17-19-27)22-30(33(39)40)35-29-15-9-8-14-28(29)31(38)25-10-4-2-5-11-25/h2-19,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1
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 4.80n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418575
PNG
(CHEMBL358137)
Show SMILES CN(CCOc1ccc(CC(Nc2cccc3C(=O)c4ccccc4C(=O)c23)C(O)=O)cc1)c1nc2ccccc2o1
Show InChI InChI=1S/C33H27N3O6/c1-36(33-35-25-10-4-5-12-28(25)42-33)17-18-41-21-15-13-20(14-16-21)19-27(32(39)40)34-26-11-6-9-24-29(26)31(38)23-8-3-2-7-22(23)30(24)37/h2-16,27,34H,17-19H2,1H3,(H,39,40)
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 5.10n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418563
PNG
(CHEMBL148301)
Show SMILES Cc1c(C)c2OC(C)(COc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(O)=O)cc3)CCc2c(C)c1O
Show InChI InChI=1S/C36H37NO6/c1-22-23(2)34-28(24(3)32(22)38)18-19-36(4,43-34)21-42-27-16-14-25(15-17-27)20-31(35(40)41)37-30-13-9-8-12-29(30)33(39)26-10-6-5-7-11-26/h5-17,31,37-38H,18-21H2,1-4H3,(H,40,41)/t31-,36?/m0/s1
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 5.20n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50198288
PNG
(1-((5-methoxy-1H-indol-3-yl)methyl)-4-(4-(methylth...)
Show SMILES COc1ccc2[nH]cc(CN3CCC(O)(CC3)c3ccc(SC)cc3)c2c1
Show InChI InChI=1S/C22H26N2O2S/c1-26-18-5-8-21-20(13-18)16(14-23-21)15-24-11-9-22(25,10-12-24)17-3-6-19(27-2)7-4-17/h3-8,13-14,23,25H,9-12,15H2,1-2H3
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 5.5n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 745-9 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.076
BindingDB Entry DOI: 10.7270/Q2N879FG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50003747
PNG
((+)-[2-(3,4-Dichloro-phenyl)-ethyl]-methyl-(2-pyrr...)
Show SMILES CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
Show InChI InChI=1S/C19H28Cl2N2/c1-22(13-10-15-8-9-16(20)17(21)14-15)18-6-2-3-7-19(18)23-11-4-5-12-23/h8-9,14,18-19H,2-7,10-13H2,1H3/t18-,19+/m1/s1
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 6n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418571
PNG
(CHEMBL346219)
Show SMILES CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)nc1
Show InChI InChI=1S/C31H30N2O4/c1-2-22-12-15-25(32-21-22)18-19-37-26-16-13-23(14-17-26)20-29(31(35)36)33-28-11-7-6-10-27(28)30(34)24-8-4-3-5-9-24/h3-17,21,29,33H,2,18-20H2,1H3,(H,35,36)/t29-/m0/s1
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 6.5n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50198284
PNG
(1-((1H-indol-3-yl)methyl)-4-(3,4-dichlorophenyl)pi...)
Show SMILES OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N2O/c21-17-6-5-15(11-18(17)22)20(25)7-9-24(10-8-20)13-14-12-23-19-4-2-1-3-16(14)19/h1-6,11-12,23,25H,7-10,13H2
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 6.90n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 745-9 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.076
BindingDB Entry DOI: 10.7270/Q2N879FG
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50121622
PNG
(4-[2-(4-(4-Benzyl-piperazin-1-yl)-6-{[3-(4-chloro-...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C32H38ClN7O/c1-38(19-5-8-25-9-13-28(33)14-10-25)31-35-30(34-18-17-26-11-15-29(41)16-12-26)36-32(37-31)40-22-20-39(21-23-40)24-27-6-3-2-4-7-27/h2-4,6-7,9-16,41H,5,8,17-24H2,1H3,(H,34,35,36,37)
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 8n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand

J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 8.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound to Sigma opioid receptor labelled with [3H](+)-3-PPP

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013955
PNG
(N-Methyl-2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-cy...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1ccc2ccccc2c1
Show InChI InChI=1S/C23H30N2O/c1-24(21-10-4-5-11-22(21)25-14-6-7-15-25)23(26)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21-22H,4-7,10-11,14-15,17H2,1H3/t21?,22-/m0/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity for sigma opioid receptor using [3H](+)-3-PPP as radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))		BDBM50013968
PNG
(2-(2-Amino-4,5-dichloro-phenyl)-N-methyl-N-(2-pyrr...)
Show SMILES CN(C1CCCC[C@@H]1N1CCCC1)C(=O)Cc1cc(Cl)c(Cl)cc1N
Show InChI InChI=1S/C19H27Cl2N3O/c1-23(17-6-2-3-7-18(17)24-8-4-5-9-24)19(25)11-13-10-14(20)15(21)12-16(13)22/h10,12,17-18H,2-9,11,22H2,1H3/t17?,18-/m0/s1
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 11n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]bremazocine radioligand

J Med Chem 33: 3100-10 (1990)


BindingDB Entry DOI: 10.7270/Q2348KZJ
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50050467
PNG
(1-((1H-indol-3-yl)methyl)-4-(4-chlorophenyl)piperi...)
Show SMILES OC1(CCN(Cc2c[nH]c3ccccc23)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2
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 11.2n/an/an/an/an/an/an/an/a



National Institute on Drug Abuse-Intramural Research Program

Curated by ChEMBL


Assay Description
Displacement of [125I]IABN from human dopamine D2L receptor expressed in HEK293 cells

Bioorg Med Chem Lett 17: 745-9 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.076
BindingDB Entry DOI: 10.7270/Q2N879FG
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418557
PNG
(CHEMBL1785028)
Show SMILES CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C26H25NO4/c1-19(16-25(28)22-10-6-3-7-11-22)27-24(26(29)30)17-20-12-14-23(15-13-20)31-18-21-8-4-2-5-9-21/h2-15,24H,16-18H2,1H3,(H,29,30)/t24-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50471956
PNG
(CHEMBL356707)
Show SMILES CN(C)CCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(O)=O)cc2)c(C)s1
Show InChI InChI=1S/C33H38N4O4S/c1-23-28(36-33(42-23)34-19-9-20-37(2)3)18-21-41-26-16-14-24(15-17-26)22-30(32(39)40)35-29-13-8-7-12-27(29)31(38)25-10-5-4-6-11-25/h4-8,10-17,30,35H,9,18-22H2,1-3H3,(H,34,36)(H,39,40)/t30-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma

J Med Chem 41: 5037-54 (1998)


Article DOI: 10.1021/jm980413z
BindingDB Entry DOI: 10.7270/Q2J38W9F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM50418557
PNG
(CHEMBL1785028)
Show SMILES CC(CC(=O)c1ccccc1)=N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(O)=O |r,w:1.0|
Show InChI InChI=1S/C26H25NO4/c1-19(16-25(28)22-10-6-3-7-11-22)27-24(26(29)30)17-20-12-14-23(15-13-20)31-18-21-8-4-2-5-9-21/h2-15,24H,16-18H2,1H3,(H,29,30)/t24-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Glaxo Wellcome Research and Development

Curated by ChEMBL


Assay Description
In vitro binding to peroxisome proliferator activated receptor gamma (PPAR gamma) using [3H]-BRL 49653 as radioligand in scintillation proximity assa...

J Med Chem 41: 5020-36 (1999)

Checked by Author
Article DOI: 10.1021/jm9804127
BindingDB Entry DOI: 10.7270/Q20K2B28
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50121608
PNG
(4-[2-(4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C25H32ClN7O/c1-32(16-2-3-19-4-8-21(26)9-5-19)24-29-23(28-13-12-20-6-10-22(34)11-7-20)30-25(31-24)33-17-14-27-15-18-33/h4-11,27,34H,2-3,12-18H2,1H3,(H,28,29,30,31)
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 15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand

J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
Estrogen receptor beta


(Homo sapiens (Human))		BDBM50121598
PNG
(4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino...)
Show SMILES CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H34ClN7O/c1-32-16-18-34(19-17-32)26-30-24(28-14-13-21-7-11-23(35)12-8-21)29-25(31-26)33(2)15-3-4-20-5-9-22(27)10-6-20/h5-12,35H,3-4,13-19H2,1-2H3,(H,28,29,30,31)
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 15n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human Estrogen receptor 2 using [3H]-17-beta-estradiol as radioligand

J Med Chem 45: 5492-505 (2002)


BindingDB Entry DOI: 10.7270/Q2J965RW
More data for this
Ligand-Target Pair
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