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PubMed code 12161154

Compile data set for download or QSAR
Found 11 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
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
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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PubMed
0.400n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
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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PubMed
0.5n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM31883
PNG
(9-cis-retinoic acid (9cRA) | ALL-TRANS-RETINOIC AC...)
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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1.40n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR gamma


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50421535
PNG
(CHEMBL2303693)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28-,29+,31+/m0/s1
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>2.20E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50116941
PNG
(6-{4-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethy...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(CC2OC(C(O)C(O)C2O)C(O)=O)cc1
Show InChI InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40)/b9-6+,16-11+,20-8+,21-18+
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>2.20E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
RXR alpha/PPAR gamma


(Homo sapiens)
BDBM50092055
PNG
((2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
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PubMed
>2.20E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR alpha


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50421535
PNG
(CHEMBL2303693)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28-,29+,31+/m0/s1
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>2.80E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50092055
PNG
((2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
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PubMed
>2.80E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid receptor


(Homo sapiens)
BDBM50116941
PNG
(6-{4-[(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethy...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(CC2OC(C(O)C(O)C2O)C(O)=O)cc1
Show InChI InChI=1S/C33H43NO7/c1-20(11-16-25-22(3)10-7-17-33(25,4)5)8-6-9-21(2)18-27(35)34-24-14-12-23(13-15-24)19-26-28(36)29(37)30(38)31(41-26)32(39)40/h6,8-9,11-16,18,26,28-31,36-38H,7,10,17,19H2,1-5H3,(H,34,35)(H,39,40)/b9-6+,16-11+,20-8+,21-18+
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>2.80E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR beta


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50092055
PNG
((2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-cycl...)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O)cc1
Show InChI InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
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>6.00E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR gamma


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
Retinoid X receptor gamma/retinoic acid receptor alpha


(Homo sapiens)
BDBM50421535
PNG
(CHEMBL2303693)
Show SMILES C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)Nc1ccc(O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)C(O)=O)cc1
Show InChI InChI=1S/C32H41NO8/c1-19(11-16-24-21(3)10-7-17-32(24,4)5)8-6-9-20(2)18-25(34)33-22-12-14-23(15-13-22)40-31-28(37)26(35)27(36)29(41-31)30(38)39/h6,8-9,11-16,18,26-29,31,35-37H,7,10,17H2,1-5H3,(H,33,34)(H,38,39)/b9-6+,16-11+,19-8+,20-18+/t26-,27-,28-,29+,31+/m0/s1
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>6.00E+3n/an/an/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity for retinoic acid receptor RAR gamma


Bioorg Med Chem Lett 12: 2447-50 (2002)


Article DOI: 10.1016/s0960-894x(02)00427-4
BindingDB Entry DOI: 10.7270/Q29K49JP
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%