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Compile Data Set for Download or QSAR

Found 1372 hits with Last Name = 'boehm' and Initial = 'mf'   
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
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM50401333
PNG
(CHEMBL1230584)
Show SMILES COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
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0.200n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vitamin D3 receptor


(Homo sapiens (Human))
BDBM36717
PNG
(1,25(OH)2D3)
Show SMILES CC(CCCC(C)(C)O)C1CCC2CC(CCC12C)\C=C\C=C1\C[C@@H](C)C[C@H](C)C1=C
Show InChI InChI=1S/C30H50O/c1-21-18-23(3)24(4)26(19-21)12-8-11-25-15-17-30(7)27(20-25)13-14-28(30)22(2)10-9-16-29(5,6)31/h8,11-12,21-23,25,27-28,31H,4,9-10,13-20H2,1-3,5-7H3/b11-8+,26-12-/t21-,22?,23-,25?,27?,28?,30?/m0/s1
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0.5 -49.3n/an/an/an/an/a7.54



Ligand Pharmaceuticals, Inc



Assay Description
VDR in vitro ligand-binding assay using human VDR constructed into a yeast expression plasmid.


Chem Biol 6: 265-75 (1999)


Article DOI: 10.1016/S1074-5521(99)80072-6
BindingDB Entry DOI: 10.7270/Q2NC5ZJZ
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052033
PNG
((2E,4E,6E)-7-(3,5-Di-tert-butyl-phenyl)-3-methyl-o...)
Show SMILES C\C(\C=C\C=C(/C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
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0.700n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR beta


J Med Chem 39: 2659-63 (1996)


Article DOI: 10.1021/jm960285j
BindingDB Entry DOI: 10.7270/Q2988631
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135460
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-4'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1ccc(F)cc1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-8-10-21(27)11-9-19)14-23(26(22)32-15-24(28)29)18(4)7-5-6-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b6-5+,17-12+,18-7-
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135453
PNG
((2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccs1
Show InChI InChI=1S/C24H26F2O3S/c1-15(2)19-12-18(21-9-6-10-30-21)13-20(24(19)29-14-22(25)26)17(4)8-5-7-16(3)11-23(27)28/h5-13,15,22H,14H2,1-4H3,(H,27,28)/b7-5+,16-11+,17-8-
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0.800n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid X receptor beta


(Rattus norvegicus)
BDBM50133119
PNG
(5-{2-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(RAT)
BDBM50133128
PNG
(5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H32F2O3/c1-15(2)19-12-21(16(3)4)25(30-14-23(26)27)22(13-19)20-8-6-7-18(20)10-9-17(5)11-24(28)29/h9-13,15-16,23H,6-8,14H2,1-5H3,(H,28,29)/b10-9+,17-11+
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0.900n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Rhizopus chinensis pepsin


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135462
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccc(F)c1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-9-6-10-21(27)12-19)14-23(26(22)32-15-24(28)29)18(4)8-5-7-17(3)11-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b7-5+,17-11+,18-8-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129719
PNG
(7-(3,5-Di-tert-butyl-2-methoxy-phenyl)-3-methyl-oc...)
Show SMILES COc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C24H34O3/c1-16(13-21(25)26)11-10-12-17(2)19-14-18(23(3,4)5)15-20(22(19)27-9)24(6,7)8/h10-15H,1-9H3,(H,25,26)/b11-10+,16-13+,17-12-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129717
PNG
(7-(3,5-Diisopropyl-2-methoxy-phenyl)-3-methyl-octa...)
Show SMILES COc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C22H30O3/c1-14(2)18-12-19(15(3)4)22(25-7)20(13-18)17(6)10-8-9-16(5)11-21(23)24/h8-15H,1-7H3,(H,23,24)/b9-8+,16-11+,17-10-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
NR2B Channel Blocker


(RAT)
BDBM50133119
PNG
(5-{2-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-p...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31F3O3/c1-15(2)19-12-21(16(3)4)24(31-14-25(26,27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(29)30/h9-13,15-16H,6-8,14H2,1-5H3,(H,29,30)/b10-9+,17-11+
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129723
PNG
(7-[2-(2-Fluoro-ethoxy)-3,5-diisopropyl-phenyl]-3-m...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCF)c(c1)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C23H31FO3/c1-15(2)19-13-20(16(3)4)23(27-11-10-24)21(14-19)18(6)9-7-8-17(5)12-22(25)26/h7-9,12-16H,10-11H2,1-6H3,(H,25,26)/b8-7+,17-12+,18-9-
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1n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129720
PNG
((2E,4E,6Z)-7-[3,5-Di-tert-butyl-2-(2,2-difluoro-et...)
Show SMILES C\C(\C=C\C=C(\C)c1cc(cc(c1OCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11-
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1.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid X receptor beta


(Rattus norvegicus)
BDBM50133118
PNG
(5-{3-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H28F2O3S/c1-14(2)17-11-19(15(3)4)24(29-13-22(25)26)20(12-17)18-8-9-30-21(18)7-6-16(5)10-23(27)28/h6-12,14-15,22H,13H2,1-5H3,(H,27,28)/b7-6+,16-10+
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1.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50146331
PNG
((E)-3-{3-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy...)
Show SMILES C\C(=C/C(O)=O)c1ccc2[nH]cc(-c3cc(cc(c3OCC(F)F)C(C)(C)C)C(C)(C)C)c2c1
Show InChI InChI=1S/C28H33F2NO3/c1-16(10-25(32)33)17-8-9-23-19(11-17)21(14-31-23)20-12-18(27(2,3)4)13-22(28(5,6)7)26(20)34-15-24(29)30/h8-14,24,31H,15H2,1-7H3,(H,32,33)/b16-10+
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [3H]-9-cis-RA from Retinoid X receptor alpha in CV-1 cells


Bioorg Med Chem Lett 14: 2759-63 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.073
BindingDB Entry DOI: 10.7270/Q2513XNB
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50146327
PNG
((E)-3-[3-(3,5-Di-tert-butyl-2-propoxy-phenyl)-1H-i...)
Show SMILES CCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1c[nH]c2ccc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C29H37NO3/c1-9-12-33-27-22(15-20(28(3,4)5)16-24(27)29(6,7)8)23-17-30-25-11-10-19(14-21(23)25)18(2)13-26(31)32/h10-11,13-17,30H,9,12H2,1-8H3,(H,31,32)/b18-13+
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1.60n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [3H]-9-cis-RA from Retinoid X receptor alpha in CV-1 cells


Bioorg Med Chem Lett 14: 2759-63 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.073
BindingDB Entry DOI: 10.7270/Q2513XNB
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-alpha


(Homo sapiens (Human))
BDBM20800
PNG
(2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...)
Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
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1.70n/an/an/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Binding affinity at recombinant Hsp90alpha incubated for 16 hrs by fluorescence polarization competition assay


J Med Chem 55: 7786-95 (2012)


Article DOI: 10.1021/jm300810x
BindingDB Entry DOI: 10.7270/Q2V125Z3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoid X receptor gamma


(Rattus norvegicus)
BDBM50133128
PNG
(5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H32F2O3/c1-15(2)19-12-21(16(3)4)25(30-14-23(26)27)22(13-19)20-8-6-7-18(20)10-9-17(5)11-24(28)29/h9-13,15-16,23H,6-8,14H2,1-5H3,(H,28,29)/b10-9+,17-11+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(RAT)
BDBM50133116
PNG
((2E,4E)-5-{3-[3,5-Di-tert-butyl-2-(3,3-difluoro-pr...)
Show SMILES C\C(\C=C\c1sccc1-c1cc(cc(c1OCCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C27H34F2O3S/c1-17(14-24(30)31)8-9-22-19(11-13-33-22)20-15-18(26(2,3)4)16-21(27(5,6)7)25(20)32-12-10-23(28)29/h8-9,11,13-16,23H,10,12H2,1-7H3,(H,30,31)/b9-8+,17-14+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro transcriptional activation in CV-1 cells expressing RXR-alpha


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052033
PNG
((2E,4E,6E)-7-(3,5-Di-tert-butyl-phenyl)-3-methyl-o...)
Show SMILES C\C(\C=C\C=C(/C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma


J Med Chem 39: 2659-63 (1996)


Article DOI: 10.1021/jm960285j
BindingDB Entry DOI: 10.7270/Q2988631
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50052033
PNG
((2E,4E,6E)-7-(3,5-Di-tert-butyl-phenyl)-3-methyl-o...)
Show SMILES C\C(\C=C\C=C(/C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C23H32O2/c1-16(12-21(24)25)10-9-11-17(2)18-13-19(22(3,4)5)15-20(14-18)23(6,7)8/h9-15H,1-8H3,(H,24,25)/b10-9+,16-12+,17-11+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]-ATRA binding to Retinoic acid receptor RAR gamma


J Med Chem 39: 2659-63 (1996)


Article DOI: 10.1021/jm960285j
BindingDB Entry DOI: 10.7270/Q2988631
More data for this
Ligand-Target Pair
NR2B Channel Blocker


(RAT)
BDBM50133126
PNG
(5-[2-(3,5-Diisopropyl-2-propoxy-phenyl)-cyclopent-...)
Show SMILES CCCOc1c(cc(cc1C1=C(CCC1)\C=C\C(\C)=C\C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C26H36O3/c1-7-13-29-26-23(18(4)5)15-21(17(2)3)16-24(26)22-10-8-9-20(22)12-11-19(6)14-25(27)28/h11-12,14-18H,7-10,13H2,1-6H3,(H,27,28)/b12-11+,19-14+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
NR2B Channel Blocker


(RAT)
BDBM50133114
PNG
(5-{2-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C26H35FO3/c1-17(2)21-15-23(18(3)4)26(30-13-7-12-27)24(16-21)22-9-6-8-20(22)11-10-19(5)14-25(28)29/h10-11,14-18H,6-9,12-13H2,1-5H3,(H,28,29)/b11-10+,19-14+
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1.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129726
PNG
((2E,4E,6Z)-7-(2-Ethoxy-3,5-diisopropyl-phenyl)-3-m...)
Show SMILES CCOc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C23H32O3/c1-8-26-23-20(16(4)5)13-19(15(2)3)14-21(23)18(7)11-9-10-17(6)12-22(24)25/h9-16H,8H2,1-7H3,(H,24,25)/b10-9+,17-12+,18-11-
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2n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [3H]-9-cis-RA from Retinoid X receptor alpha in CV-1 cells


Bioorg Med Chem Lett 14: 2759-63 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.073
BindingDB Entry DOI: 10.7270/Q2513XNB
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129731
PNG
(7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C23H30F2O3/c1-14(2)18-11-19(15(3)4)23(28-13-21(24)25)20(12-18)17(6)9-7-8-16(5)10-22(26)27/h7-12,14-15,21H,13H2,1-6H3,(H,26,27)/b8-7+,16-10+,17-9-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129730
PNG
(7-[3,5-Bis-(1,1-dimethyl-propyl)-2-methoxy-phenyl]...)
Show SMILES CCC(C)(C)c1cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c(OC)c(c1)C(C)(C)CC
Show InChI InChI=1S/C26H38O3/c1-10-25(5,6)20-16-21(19(4)14-12-13-18(3)15-23(27)28)24(29-9)22(17-20)26(7,8)11-2/h12-17H,10-11H2,1-9H3,(H,27,28)/b13-12+,18-15+,19-14-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129722
PNG
(7-[3,5-Bis-(1,1-dimethyl-propyl)-2-ethoxy-phenyl]-...)
Show SMILES CCOc1c(cc(cc1C(C)(C)CC)C(C)(C)CC)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C27H40O3/c1-10-26(6,7)21-17-22(20(5)15-13-14-19(4)16-24(28)29)25(30-12-3)23(18-21)27(8,9)11-2/h13-18H,10-12H2,1-9H3,(H,28,29)/b14-13+,19-16+,20-15-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129726
PNG
((2E,4E,6Z)-7-(2-Ethoxy-3,5-diisopropyl-phenyl)-3-m...)
Show SMILES CCOc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C23H32O3/c1-8-26-23-20(16(4)5)13-19(15(2)3)14-21(23)18(7)11-9-10-17(6)12-22(24)25/h9-16H,8H2,1-7H3,(H,24,25)/b10-9+,17-12+,18-11-
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2n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
NR2B Channel Blocker


(RAT)
BDBM50133118
PNG
(5-{3-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H28F2O3S/c1-14(2)17-11-19(15(3)4)24(29-13-22(25)26)20(12-17)18-8-9-30-21(18)7-6-16(5)10-23(27)28/h6-12,14-15,22H,13H2,1-5H3,(H,27,28)/b7-6+,16-10+
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2.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135450
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-2'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1ccccc1F
Show InChI InChI=1S/C26H27F3O3/c1-16(2)21-13-19(20-10-5-6-11-23(20)27)14-22(26(21)32-15-24(28)29)18(4)9-7-8-17(3)12-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b8-7+,17-12+,18-9-
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2.30n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50135461
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3',5'-difluo...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C26H26F4O3/c1-15(2)22-11-19(18-9-20(27)13-21(28)10-18)12-23(26(22)33-14-24(29)30)17(4)7-5-6-16(3)8-25(31)32/h5-13,15,24H,14H2,1-4H3,(H,31,32)/b6-5+,16-8+,17-7-
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2.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from RXR beta receptor in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid X receptor gamma


(Rattus norvegicus)
BDBM50133118
PNG
(5-{3-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H28F2O3S/c1-14(2)17-11-19(15(3)4)24(29-13-22(25)26)20(12-17)18-8-9-30-21(18)7-6-16(5)10-23(27)28/h6-12,14-15,22H,13H2,1-5H3,(H,27,28)/b7-6+,16-10+
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-gamma was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid X receptor beta


(Rattus norvegicus)
BDBM50133128
PNG
(5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)F)c(c1)C1=C(CCC1)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H32F2O3/c1-15(2)19-12-21(16(3)4)25(30-14-23(26)27)22(13-19)20-8-6-7-18(20)10-9-17(5)11-24(28)29/h9-13,15-16,23H,6-8,14H2,1-5H3,(H,28,29)/b10-9+,17-11+
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2.5n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135461
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3',5'-difluo...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C26H26F4O3/c1-15(2)22-11-19(18-9-20(27)13-21(28)10-18)12-23(26(22)33-14-24(29)30)17(4)7-5-6-16(3)8-25(31)32/h5-13,15,24H,14H2,1-4H3,(H,31,32)/b6-5+,16-8+,17-7-
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2.60n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50146328
PNG
((2E,4E,6Z)-7-[3,5-Di-tert-butyl-2-(3-fluoro-propox...)
Show SMILES C\C(\C=C\C=C(\C)c1cc(cc(c1OCCCF)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C26H37FO3/c1-18(15-23(28)29)11-9-12-19(2)21-16-20(25(3,4)5)17-22(26(6,7)8)24(21)30-14-10-13-27/h9,11-12,15-17H,10,13-14H2,1-8H3,(H,28,29)/b11-9+,18-15+,19-12-
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2.70n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Effective concentration for antagonistic activity against RXR-alpha expressed in CV-1 cells


Bioorg Med Chem Lett 14: 2759-63 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.073
BindingDB Entry DOI: 10.7270/Q2513XNB
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50135461
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3',5'-difluo...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cc(F)cc(F)c1
Show InChI InChI=1S/C26H26F4O3/c1-15(2)22-11-19(18-9-20(27)13-21(28)10-18)12-23(26(22)33-14-24(29)30)17(4)7-5-6-16(3)8-25(31)32/h5-13,15,24H,14H2,1-4H3,(H,31,32)/b6-5+,16-8+,17-7-
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2.80n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR gamma receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoid X receptor beta


(Rattus norvegicus)
BDBM50133127
PNG
(5-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
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2.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-beta was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens (Human))
BDBM50135462
PNG
((2E,4E,6Z)-7-[4-(2,2-Difluoro-ethoxy)-3'-fluoro-5-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccc(F)c1
Show InChI InChI=1S/C26H27F3O3/c1-16(2)22-13-20(19-9-6-10-21(27)12-19)14-23(26(22)32-15-24(28)29)18(4)8-5-7-17(3)11-25(30)31/h5-14,16,24H,15H2,1-4H3,(H,30,31)/b7-5+,17-11+,18-8-
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2.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR gamma receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50141595
PNG
((E)-3-{4-[3,5-Di-tert-butyl-2-(3-fluoro-propoxy)-p...)
Show SMILES C\C(=C/C(O)=O)c1cc2c(cccc2s1)-c1cc(cc(c1OCCCF)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C29H35FO3S/c1-18(14-26(31)32)25-17-21-20(10-8-11-24(21)34-25)22-15-19(28(2,3)4)16-23(29(5,6)7)27(22)33-13-9-12-30/h8,10-11,14-17H,9,12-13H2,1-7H3,(H,31,32)/b18-14+
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Antagonist activity for Retinoic X receptor alpha in CV1 cells


Bioorg Med Chem Lett 14: 1593-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.089
BindingDB Entry DOI: 10.7270/Q2B857JF
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129720
PNG
((2E,4E,6Z)-7-[3,5-Di-tert-butyl-2-(2,2-difluoro-et...)
Show SMILES C\C(\C=C\C=C(\C)c1cc(cc(c1OCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11-
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50141599
PNG
((E)-3-{4-[3,5-Di-tert-butyl-2-(2,2,2-trifluoro-eth...)
Show SMILES C\C(=C/C(O)=O)c1cc2c(cccc2s1)-c1cc(cc(c1OCC(F)(F)F)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H31F3O3S/c1-16(11-24(32)33)23-14-19-18(9-8-10-22(19)35-23)20-12-17(26(2,3)4)13-21(27(5,6)7)25(20)34-15-28(29,30)31/h8-14H,15H2,1-7H3,(H,32,33)/b16-11+
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha by [3H]-9-cis-RA displacement.


Bioorg Med Chem Lett 14: 1593-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.089
BindingDB Entry DOI: 10.7270/Q2B857JF
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(RAT)
BDBM50129720
PNG
((2E,4E,6Z)-7-[3,5-Di-tert-butyl-2-(2,2-difluoro-et...)
Show SMILES C\C(\C=C\C=C(\C)c1cc(cc(c1OCC(F)F)C(C)(C)C)C(C)(C)C)=C/C(O)=O
Show InChI InChI=1S/C25H34F2O3/c1-16(12-22(28)29)10-9-11-17(2)19-13-18(24(3,4)5)14-20(25(6,7)8)23(19)30-15-21(26)27/h9-14,21H,15H2,1-8H3,(H,28,29)/b10-9+,16-12+,17-11-
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50032671
PNG
(6-[1-(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPH...)
Show SMILES Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha by [3H]-9-cis-RA displacement.


Bioorg Med Chem Lett 14: 1593-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.089
BindingDB Entry DOI: 10.7270/Q2B857JF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50135452
PNG
((2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-5-furan-2-yl...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1ccco1
Show InChI InChI=1S/C24H26F2O4/c1-15(2)19-12-18(21-9-6-10-29-21)13-20(24(19)30-14-22(25)26)17(4)8-5-7-16(3)11-23(27)28/h5-13,15,22H,14H2,1-4H3,(H,27,28)/b7-5+,16-11+,17-8-
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against RXR alpha receptor using [3H]-9-cis-RA as radioligand in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129724
PNG
(7-(3,5-Diisopropyl-2-propoxy-phenyl)-3-methyl-octa...)
Show SMILES CCCOc1c(cc(cc1\C(C)=C/C=C/C(/C)=C/C(O)=O)C(C)C)C(C)C
Show InChI InChI=1S/C24H34O3/c1-8-12-27-24-21(17(4)5)14-20(16(2)3)15-22(24)19(7)11-9-10-18(6)13-23(25)26/h9-11,13-17H,8,12H2,1-7H3,(H,25,26)/b10-9+,18-13+,19-11-
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50129733
PNG
(7-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phen...)
Show SMILES CC(C)c1cc(C(C)C)c(OCC(F)(F)F)c(c1)C(\C)=C/C=C/C(/C)=C/C(O)=O
Show InChI InChI=1S/C23H29F3O3/c1-14(2)18-11-19(15(3)4)22(29-13-23(24,25)26)20(12-18)17(6)9-7-8-16(5)10-21(27)28/h7-12,14-15H,13H2,1-6H3,(H,27,28)/b8-7+,16-10+,17-9-
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3n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity against Retinoic acid receptor RXR-alpha was determined in vitro by using [3H]-9-cis-RA as radioligand


J Med Chem 46: 2683-96 (2003)


Article DOI: 10.1021/jm020340q
BindingDB Entry DOI: 10.7270/Q27H1HZ3
More data for this
Ligand-Target Pair
NR2B Channel Blocker


(RAT)
BDBM50133121
PNG
(5-{3-[3-tert-Butyl-2-(2,2-difluoro-ethoxy)-5-ethyl...)
Show SMILES CCc1cc(-c2ccsc2\C=C\C(\C)=C\C(O)=O)c(OCC(F)F)c(c1)C(C)(C)C
Show InChI InChI=1S/C24H28F2O3S/c1-6-16-12-18(23(29-14-21(25)26)19(13-16)24(3,4)5)17-9-10-30-20(17)8-7-15(2)11-22(27)28/h7-13,21H,6,14H2,1-5H3,(H,27,28)/b8-7+,15-11+
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3.20n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Retinoic acid receptor RXR-alpha was determined by competing with 3[H]-9-cis-RA


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50146337
PNG
((E)-3-[3-(2-Butoxy-3,5-di-tert-butyl-phenyl)-1H-in...)
Show SMILES CCCCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)-c1c[nH]c2ccc(cc12)C(\C)=C\C(O)=O
Show InChI InChI=1S/C30H39NO3/c1-9-10-13-34-28-23(16-21(29(3,4)5)17-25(28)30(6,7)8)24-18-31-26-12-11-20(15-22(24)26)19(2)14-27(32)33/h11-12,14-18,31H,9-10,13H2,1-8H3,(H,32,33)/b19-14+
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3.20n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [3H]-9-cis-RA from Retinoid X receptor alpha in CV-1 cells


Bioorg Med Chem Lett 14: 2759-63 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.073
BindingDB Entry DOI: 10.7270/Q2513XNB
More data for this
Ligand-Target Pair
Retinoid X receptor alpha


(RAT)
BDBM50133127
PNG
(5-{3-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]...)
Show SMILES CC(C)c1cc(C(C)C)c(OCCCF)c(c1)-c1ccsc1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C25H31FO3S/c1-16(2)19-14-21(17(3)4)25(29-11-6-10-26)22(15-19)20-9-12-30-23(20)8-7-18(5)13-24(27)28/h7-9,12-17H,6,10-11H2,1-5H3,(H,27,28)/b8-7+,18-13+
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3.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against R. chinensis pepsin


J Med Chem 46: 4087-103 (2003)


Article DOI: 10.1021/jm020401k
BindingDB Entry DOI: 10.7270/Q2VM4BNR
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens (Human))
BDBM50135453
PNG
((2E,4E,6Z)-7-[2-(2,2-Difluoro-ethoxy)-3-isopropyl-...)
Show SMILES CC(C)c1cc(cc(\C(C)=C/C=C/C(/C)=C/C(O)=O)c1OCC(F)F)-c1cccs1
Show InChI InChI=1S/C24H26F2O3S/c1-15(2)19-12-18(21-9-6-10-30-21)13-20(24(19)29-14-22(25)26)17(4)8-5-7-16(3)11-23(27)28/h5-13,15,22H,14H2,1-4H3,(H,27,28)/b7-5+,16-11+,17-8-
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3.90n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]-9-cis-RA from RXR beta receptor in CV-1 cells


Bioorg Med Chem Lett 13: 4071-5 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.048
BindingDB Entry DOI: 10.7270/Q2V987GP
More data for this
Ligand-Target Pair
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