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Compile Data Set for Download or QSAR

Found 1975 hits Enz. Inhib. hit(s) with Target = 'Pregnane X receptor'   
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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50377913
PNG
(HYPERFORIN)
Show SMILES [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,TLB:38:37:14.6.8:22.29.23|
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Universit£ di Milano

Curated by ChEMBL


Assay Description
Displacement of [3H]SR12813 from human PXR by scintillation proximity competition binding assay

J Nat Prod 65: 433-8 (2002)


BindingDB Entry DOI: 10.7270/Q29P32H0
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50377913
PNG
(HYPERFORIN)
Show SMILES [#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](=O)-[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,TLB:38:37:14.6.8:22.29.23|
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-28H,12,16-17,19-21H2,1-11H3/t27-,28?,33+,34+,35-/m0/s1
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 27n/an/an/an/an/an/an/an/a



Westfalische Wilhelms-Universitat

Curated by ChEMBL


Assay Description
Binding affinity to pregnane receptor in human hepatocytes

J Nat Prod 73: 1015-21 (2010)


Article DOI: 10.1021/np1000329
BindingDB Entry DOI: 10.7270/Q2H99642
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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 2.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300577
PNG
((R)-2-(3-(4-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)Oc1cccc(CC(O)=O)c1 |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(42-29-16-8-10-25(20-29)21-32(40)41)18-19-39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50300575
PNG
((R)-2-(3-(3-((2-chloro-3-(trifluoromethyl)benzyl)(...)
Show SMILES C[C@H](CCOc1cccc(CC(O)=O)c1)N(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/t24-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to PXR by scintillation proximity binding assay

Bioorg Med Chem Lett 19: 5617-21 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.036
BindingDB Entry DOI: 10.7270/Q20865CN
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5284539
PNG
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n/an/a 1n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5286515
PNG
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n/an/a 1.60n/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50226465
PNG
(CHEMBL402063 | E-guggulsterone | pregna-4,17(20)-c...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |w:1.0,t:10|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pregnane X receptor

J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES [H][C@@]12CC(=O)C(=CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |w:6.6,t:20|
Show InChI InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Universit£ di Perugia

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pregnane X receptor

J Med Chem 48: 6948-55 (2005)


Article DOI: 10.1021/jm0505056
BindingDB Entry DOI: 10.7270/Q20V8DKV
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5277255
PNG
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n/an/a 4n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5284539
PNG
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n/an/a 6n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5281952
PNG
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n/an/a 6.90n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5290088
PNG
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n/an/a 6.90n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5285451
PNG
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n/an/a 7n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5282848
PNG
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n/an/a 7n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5277255
PNG
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n/an/a 9n/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429611
PNG
(US10550091, No. LC-20 | US10947203, No. LC-20)
Show SMILES COc1cc(Br)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24BrN3O3S/c1-13-11-18(19(28-6)12-17(13)22)25-14(2)20(23-24-25)29(26,27)16-9-7-15(8-10-16)21(3,4)5/h7-12H,1-6H3
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n/an/a 10n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429621
PNG
(US10550091, No. LC-30 | US10947203, No. LC-30)
Show SMILES COc1cc(C)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24ClN3O3S/c1-13-11-19(28-6)18(12-17(13)22)25-14(2)20(23-24-25)29(26,27)16-9-7-15(8-10-16)21(3,4)5/h7-12H,1-6H3
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n/an/a 10n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429626
PNG
(US10550091, No. LC-35 | US10947203, No. LC-35)
Show SMILES COc1cc(C(C)=O)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24ClN3O4S/c1-13-21(31(28,29)16-9-7-15(8-10-16)22(3,4)5)24-25-26(13)19-12-18(23)17(14(2)27)11-20(19)30-6/h7-12H,1-6H3
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n/an/a 10n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429627
PNG
(US10550091, No. LC-36 | US10947203, No. LC-36)
Show SMILES COc1cc(C#N)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H21ClN4O3S/c1-13-20(30(27,28)16-8-6-15(7-9-16)21(2,3)4)24-25-26(13)18-11-17(22)14(12-23)10-19(18)29-5/h6-11H,1-5H3
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n/an/a 10n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429627
PNG
(US10550091, No. LC-36 | US10947203, No. LC-36)
Show SMILES COc1cc(C#N)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H21ClN4O3S/c1-13-20(30(27,28)16-8-6-15(7-9-16)21(2,3)4)24-25-26(13)18-11-17(22)14(12-23)10-19(18)29-5/h6-11H,1-5H3
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n/an/a 10n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429599
PNG
(US10550091, No. LC-8 | US10947203, No. LC-8)
Show SMILES COc1cc(c(OC)cc1F)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24FN3O4S/c1-13-20(30(26,27)15-9-7-14(8-10-15)21(2,3)4)23-24-25(13)17-12-18(28-5)16(22)11-19(17)29-6/h7-12H,1-6H3
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St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429611
PNG
(US10550091, No. LC-20 | US10947203, No. LC-20)
Show SMILES COc1cc(Br)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24BrN3O3S/c1-13-11-18(19(28-6)12-17(13)22)25-14(2)20(23-24-25)29(26,27)16-9-7-15(8-10-16)21(3,4)5/h7-12H,1-6H3
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St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429621
PNG
(US10550091, No. LC-30 | US10947203, No. LC-30)
Show SMILES COc1cc(C)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24ClN3O3S/c1-13-11-19(28-6)18(12-17(13)22)25-14(2)20(23-24-25)29(26,27)16-9-7-15(8-10-16)21(3,4)5/h7-12H,1-6H3
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n/an/a 10n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429626
PNG
(US10550091, No. LC-35 | US10947203, No. LC-35)
Show SMILES COc1cc(C(C)=O)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24ClN3O4S/c1-13-21(31(28,29)16-9-7-15(8-10-16)22(3,4)5)24-25-26(13)19-12-18(23)17(14(2)27)11-20(19)30-6/h7-12H,1-6H3
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St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429599
PNG
(US10550091, No. LC-8 | US10947203, No. LC-8)
Show SMILES COc1cc(c(OC)cc1F)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24FN3O4S/c1-13-20(30(26,27)15-9-7-14(8-10-15)21(2,3)4)23-24-25(13)17-12-18(28-5)16(22)11-19(17)29-6/h7-12H,1-6H3
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n/an/a 10n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5274748
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5288280
PNG
PDB

UniProtKB/SwissProt

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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429660
PNG
(US10550091, No. LC-69 | US10947203, No. LC-69)
Show SMILES COc1ccc(Cl)cc1-c1ncc([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H21ClN2O3S/c1-20(2,3)13-5-8-15(9-6-13)27(24,25)18-12-22-19(23-18)16-11-14(21)7-10-17(16)26-4/h5-12H,1-4H3,(H,22,23)
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n/an/a 12.3n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429660
PNG
(US10550091, No. LC-69 | US10947203, No. LC-69)
Show SMILES COc1ccc(Cl)cc1-c1ncc([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H21ClN2O3S/c1-20(2,3)13-5-8-15(9-6-13)27(24,25)18-12-22-19(23-18)16-11-14(21)7-10-17(16)26-4/h5-12H,1-4H3,(H,22,23)
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n/an/a 12.3n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5282848
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5286515
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5284539
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5274800
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5284102
PNG
PDB

UniProtKB/SwissProt

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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5286999
PNG
PDB

UniProtKB/SwissProt

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n/an/a 14n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5277006
PNG
PDB

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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5289969
PNG
PDB

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n/an/a 15n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5290100
PNG
PDB

UniProtKB/SwissProt

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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5269977
PNG
PDB

UniProtKB/SwissProt

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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5281952
PNG
PDB

UniProtKB/SwissProt

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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5285451
PNG
PDB

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n/an/a 18n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429620
PNG
(US10550091, No. LC-29 | US10947203, No. LC-29)
Show SMILES COc1cc(Br)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H21BrClN3O3S/c1-12-19(29(26,27)14-8-6-13(7-9-14)20(2,3)4)23-24-25(12)17-11-16(22)15(21)10-18(17)28-5/h6-11H,1-5H3
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n/an/a 20n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429662
PNG
(US10550091, No. LC-71 | US10947203, No. LC-71)
Show SMILES COc1ccc(C)cc1-c1ncc(n1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26N2O3S/c1-15-7-12-19(27-6)18(13-15)21-23-14-20(24(21)5)28(25,26)17-10-8-16(9-11-17)22(2,3)4/h7-14H,1-6H3
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n/an/a 20n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429664
PNG
(US10550091, No. LC-73 | US10947203, No. LC-73)
Show SMILES COc1ccc(OC)c(c1)-c1nc(C)c([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26N2O4S/c1-14-21(29(25,26)17-10-7-15(8-11-17)22(2,3)4)24-20(23-14)18-13-16(27-5)9-12-19(18)28-6/h7-13H,1-6H3,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429664
PNG
(US10550091, No. LC-73 | US10947203, No. LC-73)
Show SMILES COc1ccc(OC)c(c1)-c1nc(C)c([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26N2O4S/c1-14-21(29(25,26)17-10-7-15(8-11-17)22(2,3)4)24-20(23-14)18-13-16(27-5)9-12-19(18)28-6/h7-13H,1-6H3,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM21673
PNG
(N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypent...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
Show InChI InChI=1S/C19H12F13NO3S/c20-14(21,22)10-33(37(35,36)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(34,18(27,28)29)16(23,24)17(25,26)19(30,31)32/h1-9,34H,10H2
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Article
PubMed
n/an/a 20n/a 10n/an/a8.022



University of North Carolina at Chapel Hill



Assay Description
Polylysine YiO imaging beads (Amersham, GE Healthcare) were coated with histidine-tagged WT PXR LBD. Nonspecific binding sites were blocked with BSA....

Bioorg Med Chem 15: 2156-66 (2007)


Article DOI: 10.1016/j.bmc.2006.12.026
BindingDB Entry DOI: 10.7270/Q2PG1Q15
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		CHEMBL5289969
PNG
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429662
PNG
(US10550091, No. LC-71 | US10947203, No. LC-71)
Show SMILES COc1ccc(C)cc1-c1ncc(n1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26N2O3S/c1-15-7-12-19(27-6)18(13-15)21-23-14-20(24(21)5)28(25,26)17-10-8-16(9-11-17)22(2,3)4/h7-14H,1-6H3
PDB

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n/an/a 20n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM429620
PNG
(US10550091, No. LC-29 | US10947203, No. LC-29)
Show SMILES COc1cc(Br)c(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H21BrClN3O3S/c1-12-19(29(26,27)14-8-6-13(7-9-14)20(2,3)4)23-24-25(12)17-11-16(22)15(21)10-18(17)28-5/h6-11H,1-5H3
PDB

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n/an/a 20n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...

US Patent US10550091 (2020)


BindingDB Entry DOI: 10.7270/Q2NK3HFJ
More data for this
Ligand-Target Pair
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