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PubMed code 15317450

Compile data set for download or QSAR
Found 7 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)
BDBM50151228
PNG
(6-[Cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy...)
Show SMILES CCCOc1cc2c(cc1C(=C1CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C27H33NO3/c1-6-13-31-23-15-21-20(26(2,3)11-12-27(21,4)5)14-19(23)24(17-7-8-17)22-10-9-18(16-28-22)25(29)30/h9-10,14-16H,6-8,11-13H2,1-5H3,(H,29,30)
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n/an/a 6n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50151230
PNG
(6-[(3-Butoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydr...)
Show SMILES CCCCOc1cc2c(cc1C(=C1CC1)c1ccc(cn1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C28H35NO3/c1-6-7-14-32-24-16-22-21(27(2,3)12-13-28(22,4)5)15-20(24)25(18-8-9-18)23-11-10-19(17-29-23)26(30)31/h10-11,15-17H,6-9,12-14H2,1-5H3,(H,30,31)
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n/an/a 10n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50151229
PNG
(4-[Cyclopropylidene-(3,5,5,8,8-pentamethyl-5,6,7,8...)
Show SMILES Cc1cc2c(cc1C(=C1CC1)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C26H30O2/c1-16-14-21-22(26(4,5)13-12-25(21,2)3)15-20(16)23(17-6-7-17)18-8-10-19(11-9-18)24(27)28/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,27,28)
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n/an/a 21n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
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
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/a 29n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50151231
PNG
(4-[Cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy...)
Show SMILES CCCOc1cc2c(cc1C(=C1CC1)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C28H34O3/c1-6-15-31-24-17-23-22(27(2,3)13-14-28(23,4)5)16-21(24)25(18-7-8-18)19-9-11-20(12-10-19)26(29)30/h9-12,16-17H,6-8,13-15H2,1-5H3,(H,29,30)
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n/an/a 120n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50151227
PNG
(4-[(3-Butoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydr...)
Show SMILES CCCCOc1cc2c(cc1C(=C1CC1)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C29H36O3/c1-6-7-16-32-25-18-24-23(28(2,3)14-15-29(24,4)5)17-22(25)26(19-8-9-19)20-10-12-21(13-11-20)27(30)31/h10-13,17-18H,6-9,14-16H2,1-5H3,(H,30,31)
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PubMed
n/an/a 270n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
Retinoic acid receptor RXR-alpha


(Homo sapiens)
BDBM50151226
PNG
(4-[(3-Butyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro...)
Show SMILES CCCCc1cc2c(cc1C(=C1CC1)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C29H36O2/c1-6-7-8-22-17-24-25(29(4,5)16-15-28(24,2)3)18-23(22)26(19-9-10-19)20-11-13-21(14-12-20)27(30)31/h11-14,17-18H,6-10,15-16H2,1-5H3,(H,30,31)
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PubMed
n/an/a 500n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]-9-cis-retinoic acid binding to human retinoid X receptor alpha ligand-binding domain expressed in E. coli


J Med Chem 47: 4360-72 (2004)


Article DOI: 10.1021/jm030651g
BindingDB Entry DOI: 10.7270/Q24749B0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%