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PubMed code 26331194

Compile data set for download or QSAR
Found 20 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))
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/a 1.59E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123615
PNG
(CHEMBL3622720)
Show SMILES CC(C)C1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C1CC1 |t:3|
Show InChI InChI=1S/C22H30O2/c1-15(2)22-19(9-6-10-20(22)18-11-12-18)13-16(3)7-5-8-17(4)14-21(23)24/h5,7-8,13-15,18H,6,9-12H2,1-4H3,(H,23,24)/b8-5+,16-7-,17-14+,19-13+
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n/an/an/an/a 50n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123614
PNG
(CHEMBL3622723)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C1CC1 |t:5|
Show InChI InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+
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n/an/an/a 35n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123611
PNG
(CHEMBL3622721)
Show SMILES CC(C)C1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H30O2/c1-18(2)25-22(14-9-15-23(25)21-12-6-5-7-13-21)16-19(3)10-8-11-20(4)17-24(26)27/h5-8,10-13,16-18H,9,14-15H2,1-4H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+
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n/an/an/a 125n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50445062
PNG
(CHEMBL3098771)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C20H22O2/c1-15(7-5-8-16(2)14-20(21)22)13-18-11-6-10-17-9-3-4-12-19(17)18/h3-5,7-9,12-14H,6,10-11H2,1-2H3,(H,21,22)/b8-5+,15-7-,16-14+,18-13+
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n/an/an/a 1.33E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123609
PNG
(CHEMBL3622724)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C(C)C |t:5|
Show InChI InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
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n/an/an/a 1.21E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123609
PNG
(CHEMBL3622724)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C(C)C |t:5|
Show InChI InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
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n/an/an/a 9n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123616
PNG
(CHEMBL3622719)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
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n/an/an/a 9n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123610
PNG
(CHEMBL3622725)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)c1ccccc1 |t:5|
Show InChI InChI=1S/C27H34O2/c1-20(2)16-17-26-24(14-9-15-25(26)23-12-6-5-7-13-23)18-21(3)10-8-11-22(4)19-27(28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,28,29)/b11-8+,21-10-,22-19+,24-18+
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n/an/an/a 150n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123611
PNG
(CHEMBL3622721)
Show SMILES CC(C)C1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H30O2/c1-18(2)25-22(14-9-15-23(25)21-12-6-5-7-13-21)16-19(3)10-8-11-20(4)17-24(26)27/h5-8,10-13,16-18H,9,14-15H2,1-4H3,(H,26,27)/b11-8+,19-10-,20-17+,22-16+
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n/an/an/an/a 215n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123609
PNG
(CHEMBL3622724)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C(C)C |t:5|
Show InChI InChI=1S/C24H36O2/c1-17(2)13-14-23-21(11-8-12-22(23)18(3)4)15-19(5)9-7-10-20(6)16-24(25)26/h7,9-10,15-18H,8,11-14H2,1-6H3,(H,25,26)/b10-7+,19-9-,20-16+,21-15+
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n/an/an/an/a 22n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123610
PNG
(CHEMBL3622725)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)c1ccccc1 |t:5|
Show InChI InChI=1S/C27H34O2/c1-20(2)16-17-26-24(14-9-15-25(26)23-12-6-5-7-13-23)18-21(3)10-8-11-22(4)19-27(28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,28,29)/b11-8+,21-10-,22-19+,24-18+
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n/an/an/an/a 80n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(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 118n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at RXRalpha LBD (unknown origin) expressed in CV1 cells


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123612
PNG
(CHEMBL3622722)
Show SMILES CCC1=C(CCC(C)C)\C(CCC1)=C\C(\C)=C/C=C/C(/C)=C/C(O)=O |c:2|
Show InChI InChI=1S/C23H34O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h7,9-10,15-17H,6,8,11-14H2,1-5H3,(H,24,25)/b10-7+,18-9-,19-16+,21-15+
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n/an/an/a 14n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123614
PNG
(CHEMBL3622723)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C1CC1 |t:5|
Show InChI InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+
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n/an/an/an/a 19n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123616
PNG
(CHEMBL3622719)
Show SMILES C/C(/C=C/C=C(/C)\C=C1/CCCCc2ccccc12)=C\C(O)=O
Show InChI InChI=1S/C21H24O2/c1-16(8-7-9-17(2)15-21(22)23)14-19-12-4-3-10-18-11-5-6-13-20(18)19/h5-9,11,13-15H,3-4,10,12H2,1-2H3,(H,22,23)/b9-7+,16-8-,17-15+,19-14+
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n/an/an/an/a 30n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123615
PNG
(CHEMBL3622720)
Show SMILES CC(C)C1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)C1CC1 |t:3|
Show InChI InChI=1S/C22H30O2/c1-15(2)22-19(9-6-10-20(22)18-11-12-18)13-16(3)7-5-8-17(4)14-21(23)24/h5,7-8,13-15,18H,6,9-12H2,1-4H3,(H,23,24)/b8-5+,16-7-,17-14+,19-13+
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n/an/an/a 34n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD by fluorescence quenching method


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123610
PNG
(CHEMBL3622725)
Show SMILES CC(C)CCC1=C(CCC\C1=C/C(/C)=C\C=C\C(\C)=C\C(O)=O)c1ccccc1 |t:5|
Show InChI InChI=1S/C27H34O2/c1-20(2)16-17-26-24(14-9-15-25(26)23-12-6-5-7-13-23)18-21(3)10-8-11-22(4)19-27(28)29/h5-8,10-13,18-20H,9,14-17H2,1-4H3,(H,28,29)/b11-8+,21-10-,22-19+,24-18+
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n/an/an/a 470n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM31892
PNG
(9-cis retinoic acid | 9C-RA | CHEMBL705 | Panretin...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C(O)=O |c:4|
Show InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
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n/an/an/a 1.81E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human RXRalpha LBD after 15 mins by isothermal titration calorimetry assay


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens (Human))
BDBM50123612
PNG
(CHEMBL3622722)
Show SMILES CCC1=C(CCC(C)C)\C(CCC1)=C\C(\C)=C/C=C/C(/C)=C/C(O)=O |c:2|
Show InChI InChI=1S/C23H34O2/c1-6-20-11-8-12-21(22(20)14-13-17(2)3)15-18(4)9-7-10-19(5)16-23(24)25/h7,9-10,15-17H,6,8,11-14H2,1-5H3,(H,24,25)/b10-7+,18-9-,19-16+,21-15+
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n/an/an/an/a 23n/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Agonist activity at human RXRalpha LBD expressed in HEK293 cells transfected with Gal4 reporter assessed as increase of transcription by dual lucifer...


J Med Chem 58: 7763-74 (2015)


BindingDB Entry DOI: 10.7270/Q2J38VDC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%