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PubMed code 23434637

Compile data set for download or QSAR
Found 10 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
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430582
PNG
(CHEMBL2337792)
Show SMILES CC(C)c1ccc(\C=C2/C=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:9|
Show InChI InChI=1S/C21H19FO2/c1-13(2)15-5-3-14(4-6-15)9-16-10-17(11-21(23)24)20-12-18(22)7-8-19(16)20/h3-10,12-13H,11H2,1-2H3,(H,23,24)/b16-9+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430574
PNG
(CHEMBL2337793)
Show SMILES CC(C)c1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:10|
Show InChI InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
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n/an/a 2.40E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from RXRalpha (unknown origin) by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430581
PNG
(CHEMBL2337789)
Show SMILES CCOc1ccc2\C(=C/c3ccc(cc3)C(C)C)C(C)=C(CC(O)=O)c2c1 |t:20|
Show InChI InChI=1S/C24H26O3/c1-5-27-19-10-11-20-21(12-17-6-8-18(9-7-17)15(2)3)16(4)22(14-24(25)26)23(20)13-19/h6-13,15H,5,14H2,1-4H3,(H,25,26)/b21-12-
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n/an/a 3.08E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430580
PNG
(CHEMBL2337784)
Show SMILES CC(C)CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)C(C)C |c:4|
Show InChI InChI=1S/C25H27FO2/c1-15(2)11-21-22(12-17-5-7-18(8-6-17)16(3)4)20-10-9-19(26)13-23(20)24(21)14-25(27)28/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,27,28)/b22-12+
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n/an/a 3.15E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430579
PNG
(CHEMBL2337795)
Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)C(F)(F)F |c:1|
Show InChI InChI=1S/C20H14F4O2/c1-11-16(8-12-2-4-13(5-3-12)20(22,23)24)15-7-6-14(21)9-18(15)17(11)10-19(25)26/h2-9H,10H2,1H3,(H,25,26)/b16-8-
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n/an/a 4.73E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430578
PNG
(CHEMBL2337779)
Show SMILES CC(C)c1ccc(\C=C2\C(C)=C(CCC(O)=O)c3cc(F)ccc23)cc1 |t:10|
Show InChI InChI=1S/C23H23FO2/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23(25)26)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26)/b21-12-
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n/an/a 5.71E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430577
PNG
(CHEMBL2337783)
Show SMILES CCC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)C(C)C |c:2|
Show InChI InChI=1S/C23H23FO2/c1-4-18-20(11-15-5-7-16(8-6-15)14(2)3)19-10-9-17(24)12-21(19)22(18)13-23(25)26/h5-12,14H,4,13H2,1-3H3,(H,25,26)/b20-11-
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n/an/a 6.29E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430576
PNG
(CHEMBL2337390)
Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1cccc(c1)C(F)(F)F |c:1|
Show InChI InChI=1S/C20H14F4O2/c1-11-16(8-12-3-2-4-13(7-12)20(22,23)24)15-6-5-14(21)9-18(15)17(11)10-19(25)26/h2-9H,10H2,1H3,(H,25,26)/b16-8-
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n/an/a 8.27E+3n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50430575
PNG
(CHEMBL2337794)
Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccccc1 |c:1|
Show InChI InChI=1S/C19H15FO2/c1-12-16(9-13-5-3-2-4-6-13)15-8-7-14(20)10-18(15)17(12)11-19(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9-
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n/an/a 1.07E+4n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from human GST-tagged N-terminal truncated RXRalpha after 1 hr by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))		BDBM50012899
PNG
((Z)-5-Fluoro-2-methyl-1-((p-(methylsulfinyl)phenyl...)
Show SMILES CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O |c:1|
Show InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
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n/an/a 8.29E+4n/an/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from RXRalpha (unknown origin) by liquid scintillation counting

Eur J Med Chem 62: 632-48 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.012
BindingDB Entry DOI: 10.7270/Q2J104JR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%