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Compile Data Set for Download or QSAR

Found 12 hits of ec50 data for polymerid = 50001205,50003737   
Target
(Institution)
LigandTarget
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
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
MMDB

KEGG

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KEGG
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PDB
PubMed
n/an/an/an/a 20n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
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KEGG

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PubMed
n/an/an/an/a 75n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human CAR expressed in HEK293 cells by luciferase reporter gene assay


Bioorg Med Chem Lett 24: 5265-7 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50030476
PNG
(CHEMBL458603)
Show SMILES Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
PDB
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KEGG

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n/an/an/an/a 510n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185306
PNG
(CHEMBL3823873)
Show SMILES COc1cccc(c1)-c1nc2ccccc2c(=S)[nH]1
Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19)
PDB
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KEGG

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n/an/an/an/a 690n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185307
PNG
(CHEMBL3822473)
Show SMILES COc1cccc(c1)-c1nc(OC)c2ccccc2n1
Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3
PDB
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KEGG

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PubMed
n/an/an/an/a 2.07E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185305
PNG
(CHEMBL3822867)
Show SMILES COc1cccc(c1)-c1nc(SC)c2ccccc2n1
Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3
PDB
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KEGG

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PubMed
n/an/an/an/a 4.04E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185307
PNG
(CHEMBL3822473)
Show SMILES COc1cccc(c1)-c1nc(OC)c2ccccc2n1
Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3
PDB
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KEGG

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PubMed
n/an/an/an/a 4.91E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185305
PNG
(CHEMBL3822867)
Show SMILES COc1cccc(c1)-c1nc(SC)c2ccccc2n1
Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3
PDB
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KEGG

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PubMed
n/an/an/an/a 5.12E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells assessed as receptor binding to PGC1alpha by lanthascreenTR-FRET coa...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50185306
PNG
(CHEMBL3823873)
Show SMILES COc1cccc(c1)-c1nc2ccccc2c(=S)[nH]1
Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19)
PDB
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PubMed
n/an/an/an/a 6.12E+3n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cotransfected with RXRalpha after 24 hrs by CYP2B6-luciferase reporter g...


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50323533
PNG
(4-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1ccc(cc1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-5-7-17(8-6-15)27(37)38)21-11-12-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-9-10-16)23-19(29)3-2-4-20(23)30/h2-8,11-12,16H,9-10,13-14H2,1H3,(H,37,38)
PDB
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PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at CAR-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay


Bioorg Med Chem Lett 20: 4911-7 (2010)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50323530
PNG
(3-(((6-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxa...)
Show SMILES CN(Cc1cccc(c1)C(O)=O)c1ccc(OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)nc1C(F)(F)F
Show InChI InChI=1S/C28H22Cl2F3N3O4/c1-36(13-15-4-2-5-17(12-15)27(37)38)21-10-11-22(34-26(21)28(31,32)33)39-14-18-24(35-40-25(18)16-8-9-16)23-19(29)6-3-7-20(23)30/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,37,38)
PDB
MMDB

KEGG

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Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at CAR-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay


Bioorg Med Chem Lett 20: 4911-7 (2010)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 3


(Homo sapiens)
BDBM50323524
PNG
(4-(((6-((3-(2,6-dichlorophenyl)-5-isopropylisoxazo...)
Show SMILES CC(C)c1onc(c1COc1ccc(N(C)Cc2ccc(cc2)C(O)=O)c(n1)C(F)(F)F)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C28H24Cl2F3N3O4/c1-15(2)25-18(24(35-40-25)23-19(29)5-4-6-20(23)30)14-39-22-12-11-21(26(34-22)28(31,32)33)36(3)13-16-7-9-17(10-8-16)27(37)38/h4-12,15H,13-14H2,1-3H3,(H,37,38)
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n/an/an/an/a>1.00E+4n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at CAR-LBD expressed in HEK293 cells assessed as Gal4-DBD interaction by cellular mammalian one hybrid assay


Bioorg Med Chem Lett 20: 4911-7 (2010)

More data for this
Ligand-Target Pair