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PubMed code 17485209

Compile data set for download or QSAR
Found 14 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))
BDBM50212264
PNG
(3-(3-(4-ethyl-2,2,7-trimethyl-3-oxo-3,4-dihydro-2H...)
Show SMILES CCN1C(=O)C(C)(C)Oc2cc(C)c(cc12)-c1cc(ccc1OC(F)(F)F)C(\C)=C\C(O)=O
Show InChI InChI=1S/C24H24F3NO5/c1-6-28-18-12-16(14(3)9-20(18)32-23(4,5)22(28)31)17-11-15(13(2)10-21(29)30)7-8-19(17)33-24(25,26)27/h7-12H,6H2,1-5H3,(H,29,30)/b13-10+
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n/an/an/an/a 61.2n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212271
PNG
(3-(3-(1-isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-te...)
Show SMILES CC(C)N1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C25H26F3NO4/c1-14(2)29-20-12-17(15(3)10-19(20)24(4,5)13-22(29)30)18-11-16(7-9-23(31)32)6-8-21(18)33-25(26,27)28/h6-12,14H,13H2,1-5H3,(H,31,32)/b9-7+
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n/an/an/an/a 16.3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212276
PNG
(3-(3-(4-ethyl-2,2,7-trimethyl-3-oxo-3,4-dihydro-2H...)
Show SMILES CCN1C(=O)C(C)(C)Oc2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C23H22F3NO5/c1-5-27-17-12-15(13(2)10-19(17)31-22(3,4)21(27)30)16-11-14(7-9-20(28)29)6-8-18(16)32-23(24,25)26/h6-12H,5H2,1-4H3,(H,28,29)/b9-7+
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n/an/an/an/a 173n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212267
PNG
(3-(3-(1-isopropyl-4,4,6-trimethyl-2-oxo-1,2,3,4-te...)
Show SMILES CC(C)N1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OCC(F)(F)F
Show InChI InChI=1S/C26H28F3NO4/c1-15(2)30-21-12-18(16(3)10-20(21)25(4,5)13-23(30)31)19-11-17(7-9-24(32)33)6-8-22(19)34-14-26(27,28)29/h6-12,15H,13-14H2,1-5H3,(H,32,33)/b9-7+
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n/an/an/an/a 18.3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212272
PNG
(3-(3-(5-ethyl-8-methyl-4-oxo-2,3,4,5-tetrahydro-1H...)
Show SMILES CCn1c2cc(ccc2c2CCCc2c1=O)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C24H20F3NO4/c1-2-28-20-13-15(8-9-17(20)16-4-3-5-18(16)23(28)31)19-12-14(7-11-22(29)30)6-10-21(19)32-24(25,26)27/h6-13H,2-5H2,1H3,(H,29,30)/b11-7+
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n/an/an/an/a 1.60E+3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212274
PNG
(5-((3-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetra...)
Show SMILES CCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(C=C2SC(O)=NC2=O)ccc1OC(F)(F)F |w:19.20,c:25|
Show InChI InChI=1S/C25H23F3N2O4S/c1-5-30-18-11-15(13(2)8-17(18)24(3,4)12-21(30)31)16-9-14(6-7-19(16)34-25(26,27)28)10-20-22(32)29-23(33)35-20/h6-11H,5,12H2,1-4H3,(H,29,32,33)
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n/an/an/an/a 0.900n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212277
PNG
((E)-3-(3-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-te...)
Show SMILES CCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C24H24F3NO4/c1-5-28-19-12-16(14(2)10-18(19)23(3,4)13-21(28)29)17-11-15(7-9-22(30)31)6-8-20(17)32-24(25,26)27/h6-12H,5,13H2,1-4H3,(H,30,31)/b9-7+
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n/an/an/an/a 1.80n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212273
PNG
(3-(3-(1,4,4,6-tetramethyl-2-oxo-1,2,3,4-tetrahydro...)
Show SMILES CN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C23H22F3NO4/c1-13-9-17-18(27(4)20(28)12-22(17,2)3)11-15(13)16-10-14(6-8-21(29)30)5-7-19(16)31-23(24,25)26/h5-11H,12H2,1-4H3,(H,29,30)/b8-6+
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n/an/an/an/a 24.3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212269
PNG
((E)-3-(5-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-te...)
Show SMILES CCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1ccc(\C=C\C(O)=O)s1
Show InChI InChI=1S/C21H23NO3S/c1-5-22-17-11-15(18-8-6-14(26-18)7-9-20(24)25)13(2)10-16(17)21(3,4)12-19(22)23/h6-11H,5,12H2,1-4H3,(H,24,25)/b9-7+
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n/an/an/an/a 1.20E+3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212281
PNG
(3-(5-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-tetrah...)
Show SMILES CCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1ccc(\C=C\C(O)=O)o1
Show InChI InChI=1S/C21H23NO4/c1-5-22-17-11-15(18-8-6-14(26-18)7-9-20(24)25)13(2)10-16(17)21(3,4)12-19(22)23/h6-11H,5,12H2,1-4H3,(H,24,25)/b9-7+
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n/an/an/an/a>1.00E+4n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212283
PNG
((E)-3-(3-(1-ethyl-4,4,6-trimethyl-2-oxo-1,2,3,4-te...)
Show SMILES CCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OCC(F)(F)F
Show InChI InChI=1S/C25H26F3NO4/c1-5-29-20-12-17(15(2)10-19(20)24(3,4)13-22(29)30)18-11-16(7-9-23(31)32)6-8-21(18)33-14-25(26,27)28/h6-12H,5,13-14H2,1-4H3,(H,31,32)/b9-7+
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n/an/an/an/a 67.3n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212275
PNG
(3-(4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1...)
Show SMILES Cc1cc2c(cc1-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F)N(CC(F)(F)F)C(=O)CC2(C)C
Show InChI InChI=1S/C24H21F6NO4/c1-13-8-17-18(31(12-23(25,26)27)20(32)11-22(17,2)3)10-15(13)16-9-14(5-7-21(33)34)4-6-19(16)35-24(28,29)30/h4-10H,11-12H2,1-3H3,(H,33,34)/b7-5+
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n/an/an/an/a 1.80n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212268
PNG
(3-(3-(5-ethyl-4-oxo-2,3,4,5-tetrahydro-1H-cyclopen...)
Show SMILES CCn1c2ccc(cc2c2CCCc2c1=O)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C24H20F3NO4/c1-2-28-20-9-8-15(13-19(20)16-4-3-5-17(16)23(28)31)18-12-14(7-11-22(29)30)6-10-21(18)32-24(25,26)27/h6-13H,2-5H2,1H3,(H,29,30)/b11-7+
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n/an/an/an/a 96.6n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50212266
PNG
(3-(4-(trifluoromethoxy)-3-(4,4,6-trimethyl-2-oxo-1...)
Show SMILES CCCN1C(=O)CC(C)(C)c2cc(C)c(cc12)-c1cc(\C=C\C(O)=O)ccc1OC(F)(F)F
Show InChI InChI=1S/C25H26F3NO4/c1-5-10-29-20-13-17(15(2)11-19(20)24(3,4)14-22(29)30)18-12-16(7-9-23(31)32)6-8-21(18)33-25(26,27)28/h6-9,11-13H,5,10,14H2,1-4H3,(H,31,32)/b9-7+
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n/an/an/an/a 2.10n/an/an/an/a



Johnson and Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Activity at RXRalpha by GAL4DNA cotransfection assay


Bioorg Med Chem Lett 17: 3497-503 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.047
BindingDB Entry DOI: 10.7270/Q2FQ9W93
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%