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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with Target = 'Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma'   
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/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of RXR (unknown origin)


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50508127
PNG
(CHEMBL4449687)
Show SMILES CCOc1ccc(cc1CC(O)=O)-c1ccc(CCCc2nn(-c3ccc(cc3)C(F)(F)F)c(=O)n2-c2ccccc2F)cc1 |(50.85,-41.06,;49.52,-41.85,;48.18,-41.09,;46.86,-41.88,;45.51,-41.12,;44.19,-41.9,;44.21,-43.43,;45.54,-44.2,;46.87,-43.42,;48.21,-44.18,;48.22,-45.72,;46.9,-46.5,;49.56,-46.47,;42.88,-44.22,;42.89,-45.76,;41.57,-46.54,;40.23,-45.77,;38.9,-46.55,;37.56,-45.8,;36.23,-46.58,;34.89,-45.82,;34.41,-44.35,;32.87,-44.36,;31.96,-43.12,;32.59,-41.71,;31.68,-40.47,;30.15,-40.63,;29.53,-42.05,;30.44,-43.29,;29.24,-39.39,;29.86,-37.98,;27.71,-39.56,;28.14,-38.29,;32.4,-45.83,;30.94,-46.31,;33.65,-46.72,;33.66,-48.26,;34.99,-49.03,;35,-50.58,;33.66,-51.35,;32.33,-50.58,;32.33,-49.03,;31,-48.26,;40.21,-44.24,;41.53,-43.46,)|
Show InChI InChI=1S/C34H29F4N3O4/c1-2-45-30-19-14-24(20-25(30)21-32(42)43)23-12-10-22(11-13-23)6-5-9-31-39-41(27-17-15-26(16-18-27)34(36,37)38)33(44)40(31)29-8-4-3-7-28(29)35/h3-4,7-8,10-20H,2,5-6,9,21H2,1H3,(H,42,43)
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n/an/a 2.44E+4n/an/an/an/an/an/a



Inception Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at retinoid X receptor (unknown origin)


Bioorg Med Chem Lett 29: 503-508 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.045
BindingDB Entry DOI: 10.7270/Q2XK8JVQ
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50490452
PNG
(CHEMBL2321917)
Show SMILES CCCN(c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C25H33NO2/c1-7-14-26(19-10-8-18(9-11-19)23(27)28)22-16-21-20(15-17(22)2)24(3,4)12-13-25(21,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,28)
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n/an/an/an/a 0.140n/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Agonist activity at RXR (unknown origin) in presence of RAR agonist Am80


Bioorg Med Chem Lett 23: 81-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.008
BindingDB Entry DOI: 10.7270/Q20C4ZPG
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50537147
PNG
(CHEMBL4537625)
Show SMILES [Na;v0+].[#6]C([#6])([#6])[#6]-c1cc(no1)-c1onc(-[#6@@H](-[#6]-[#6]-[#6](-[#8-])=O)-[#6]-[#6](=O)-[#7]-c2ccc(Cl)cc2Cl)c1-[#6]-1-[#6]-[#6]-1 |r|
Show InChI InChI=1S/C26H29Cl2N3O5.Na/c1-26(2,3)13-17-12-20(30-35-17)25-23(14-4-5-14)24(31-36-25)15(6-9-22(33)34)10-21(32)29-19-8-7-16(27)11-18(19)28;/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,29,32)(H,33,34);/q;+1/p-1/t15-;/m0./s1
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n/an/an/an/a>2.00E+4n/an/an/an/a



Kyoto Prefectural University of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GAL4-fused human RXR transcriptional activity expressed in CHOK1 cells after 2 days by luciferase reporter gene assay


J Med Chem 62: 2837-2842 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01567
BindingDB Entry DOI: 10.7270/Q20R9SWS
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533804
PNG
(CHEMBL4574155)
Show SMILES CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ncc(cn1)C(O)=O
Show InChI InChI=1S/C21H27N3O2/c1-6-24(19-22-12-14(13-23-19)18(25)26)15-7-8-16-17(11-15)21(4,5)10-9-20(16,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
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n/an/an/an/a 41n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533805
PNG
(CHEMBL4441103)
Show SMILES Cc1cc2c(cc1C(=O)c1ccc(cc1)S(O)(=O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H26O4S/c1-14-12-18-19(22(4,5)11-10-21(18,2)3)13-17(14)20(23)15-6-8-16(9-7-15)27(24,25)26/h6-9,12-13H,10-11H2,1-5H3,(H,24,25,26)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533806
PNG
(CHEMBL4476114)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)S(O)(=O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H28O3S/c1-15-13-20-21(23(5,6)12-11-22(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)27(24,25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,24,25,26)
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n/an/an/an/a 1.82E+4n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533807
PNG
(CHEMBL4440825)
Show SMILES CCN(c1cnc(cn1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H29N3O2/c1-7-25(19-13-23-17(12-24-19)20(26)27)18-11-16-15(10-14(18)2)21(3,4)8-9-22(16,5)6/h10-13H,7-9H2,1-6H3,(H,26,27)
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n/an/an/an/a 296n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533808
PNG
(CHEMBL4468317)
Show SMILES CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cnc(cn1)C(O)=O
Show InChI InChI=1S/C21H27N3O2/c1-6-24(18-13-22-17(12-23-18)19(25)26)14-7-8-15-16(11-14)21(4,5)10-9-20(15,2)3/h7-8,11-13H,6,9-10H2,1-5H3,(H,25,26)
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n/an/an/an/a 364n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533809
PNG
(CHEMBL4547228)
Show SMILES CCN(c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H31NO2/c1-7-25(18-10-8-17(9-11-18)22(26)27)21-15-20-19(14-16(21)2)23(3,4)12-13-24(20,5)6/h8-11,14-15H,7,12-13H2,1-6H3,(H,26,27)
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n/an/an/an/a 7.90n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50324896
PNG
(6-[N-Ethyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-...)
Show SMILES CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(cn1)C(O)=O
Show InChI InChI=1S/C22H28N2O2/c1-6-24(19-10-7-15(14-23-19)20(25)26)16-8-9-17-18(13-16)22(4,5)12-11-21(17,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,25,26)
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n/an/an/an/a 14n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533810
PNG
(CHEMBL4560758)
Show SMILES CCN(c1ccc(C(O)=O)c(F)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H28FNO2/c1-6-25(16-7-9-17(21(26)27)20(24)14-16)15-8-10-18-19(13-15)23(4,5)12-11-22(18,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,26,27)
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n/an/an/an/a 126n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533811
PNG
(CHEMBL4475014)
Show SMILES CCN(c1ccc(cc1)C(O)=O)c1ccc2c(c1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H29NO2/c1-6-24(17-9-7-16(8-10-17)21(25)26)18-11-12-19-20(15-18)23(4,5)14-13-22(19,2)3/h7-12,15H,6,13-14H2,1-5H3,(H,25,26)
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n/an/an/an/a 143n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533812
PNG
(CHEMBL4545837)
Show SMILES CCN(c1ncc(cn1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C22H29N3O2/c1-7-25(20-23-12-15(13-24-20)19(26)27)18-11-17-16(10-14(18)2)21(3,4)8-9-22(17,5)6/h10-13H,7-9H2,1-6H3,(H,26,27)
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n/an/an/an/a 18n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533813
PNG
(CHEMBL4476213)
Show SMILES CCN(c1ccc(C(O)=O)c(F)c1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H30FNO2/c1-7-26(16-8-9-17(22(27)28)20(25)13-16)21-14-19-18(12-15(21)2)23(3,4)10-11-24(19,5)6/h8-9,12-14H,7,10-11H2,1-6H3,(H,27,28)
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n/an/an/an/a 34n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50533814
PNG
(CHEMBL4459731)
Show SMILES CCN(c1ccc(cn1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H30N2O2/c1-7-25(20-9-8-16(14-24-20)21(26)27)19-13-18-17(12-15(19)2)22(3,4)10-11-23(18,5)6/h8-9,12-14H,7,10-11H2,1-6H3,(H,26,27)
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n/an/an/an/a 14n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50490451
PNG
(CHEMBL2325917)
Show SMILES CN(c1ccc(cc1)C(O)=O)c1cc2c(cc1C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C23H29NO2/c1-15-13-18-19(23(4,5)12-11-22(18,2)3)14-20(15)24(6)17-9-7-16(8-10-17)21(25)26/h7-10,13-14H,11-12H2,1-6H3,(H,25,26)
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n/an/an/an/a 0.130n/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Agonist activity at RXR (unknown origin) in presence of RAR agonist Am80


Bioorg Med Chem Lett 23: 81-4 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.008
BindingDB Entry DOI: 10.7270/Q20C4ZPG
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM50032675
PNG
(4-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaph...)
Show SMILES Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
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n/an/an/an/a 52n/an/an/an/a



Arizona State University

Curated by ChEMBL


Assay Description
Agonist activity at human RXR binding domain and activation domain expressed in human HCT116 cells assessed as rexinoid activity incubated for 24 hrs...


J Med Chem 59: 8924-8940 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00812
BindingDB Entry DOI: 10.7270/Q26M3B90
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha/RXR-beta/RXR-gamma


(Homo sapiens (Human))
BDBM28802
PNG
(2-{[(5-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-...)
Show SMILES COC(=O)N(CC(O)=O)Cc1cc(OCc2nc(oc2C)-c2ccc(Cl)cc2)ccc1F
Show InChI InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a>2.50E+4n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Agonist activity at human RXR by transactivation assay


ACS Med Chem Lett 7: 590-4 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00033
BindingDB Entry DOI: 10.7270/Q2CR5W99
More data for this
Ligand-Target Pair