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Compile Data Set for Download or QSAR

Found 1143 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 1 group I member 2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
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 CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
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)


Article DOI: 10.1021/np0105681
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 CC(C)C(=O)[C@@]12C(=O)C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O
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
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
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))
BDBM21725
PNG
((1S,2R,10R,11S,14Z,15S)-14-ethylidene-2,15-dimethy...)
Show SMILES CC=C1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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))
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
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))
BDBM429611
PNG
(US10550091, 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 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))
BDBM429627
PNG
(US10550091, 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))
BDBM429621
PNG
(US10550091, 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)
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 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)
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 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))
BDBM429660
PNG
(US10550091, 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))
BDBM429620
PNG
(US10550091, 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 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))
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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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))
BDBM429664
PNG
(US10550091, 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))
BDBM429662
PNG
(US10550091, 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))
BDBM21670
PNG
(N-[4-(1-cyclohexyl-2,2,2-trifluoro-1-hydroxyethyl)...)
Show SMILES OC(C1CCCCC1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H23F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h2,5-6,9-14,16,30H,1,3-4,7-8,15H2
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n/an/a 25n/a 3n/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))
BDBM429675
PNG
(US10550091, No. LC-84)
Show SMILES COc1ccc(OC)c(c1)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1O)C(C)(C)C
Show InChI InChI=1S/C21H25N3O5S/c1-13-20(22-23-24(13)16-12-15(28-5)8-9-18(16)29-6)30(26,27)19-10-7-14(11-17(19)25)21(2,3)4/h7-12,25H,1-6H3
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n/an/a 30n/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))
BDBM429669
PNG
(US10550091, No. LC-78)
Show SMILES COc1ccc(Cl)cc1-c1nc(C)c(n1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H25ClN2O3S/c1-14-21(29(26,27)17-10-7-15(8-11-17)22(2,3)4)25(5)20(24-14)18-13-16(23)9-12-19(18)28-6/h7-13H,1-6H3
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n/an/a 30n/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))
BDBM429608
PNG
(US10550091, No. LC-17)
Show SMILES COc1cc(c(OC)cc1C#N)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O4S/c1-14-21(31(27,28)17-9-7-16(8-10-17)22(2,3)4)24-25-26(14)18-12-19(29-5)15(13-23)11-20(18)30-6/h7-12H,1-6H3
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n/an/a 30n/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))
BDBM429609
PNG
(US10550091, No. LC-18)
Show SMILES COc1cc(F)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24FN3O3S/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 30n/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))
BDBM19993
PNG
(CHEMBL62136 | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydro...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
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n/an/a 40n/a 13n/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
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429678
PNG
(US10550091, No. LC-87)
Show SMILES COc1ccc(O)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H23N3O4S/c1-13-19(21-22-23(13)17-12-15(24)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12,24H,1-5H3
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n/an/a 40n/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))
BDBM429673
PNG
(US10550091, No. LC-82 | US10550091, No. LC-88)
Show SMILES COc1ccc(OC)c(c1)-n1nnc(c1C)S(=O)(=O)c1ccc(c(O)c1)C(C)(C)C
Show InChI InChI=1S/C21H25N3O5S/c1-13-20(22-23-24(13)17-11-14(28-5)7-10-19(17)29-6)30(26,27)15-8-9-16(18(25)12-15)21(2,3)4/h7-12,25H,1-6H3
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n/an/a 40n/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))
BDBM429633
PNG
(US10550091, No. LC-42)
Show SMILES COc1ccc(Cl)cc1-n1nnc(C(=O)c2ccc(cc2)C(C)(C)C)c1C
Show InChI InChI=1S/C21H22ClN3O2/c1-13-19(20(26)14-6-8-15(9-7-14)21(2,3)4)23-24-25(13)17-12-16(22)10-11-18(17)27-5/h6-12H,1-5H3
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n/an/a 60n/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))
BDBM429665
PNG
(US10550091, No. LC-74)
Show SMILES COc1ccc(C)cc1-c1nc(C)c([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26N2O3S/c1-14-7-12-19(27-6)18(13-14)20-23-15(2)21(24-20)28(25,26)17-10-8-16(9-11-17)22(3,4)5/h7-13H,1-6H3,(H,23,24)
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n/an/a 60n/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))
BDBM429652
PNG
(US10550091, No. LC-61)
Show SMILES COc1ccc(OC)c(c1)-n1nnc(c1Br)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H22BrN3O4S/c1-20(2,3)13-6-9-15(10-7-13)29(25,26)19-18(21)24(23-22-19)16-12-14(27-4)8-11-17(16)28-5/h6-12H,1-5H3
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n/an/a 60n/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))
BDBM21671
PNG
(N-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phen...)
Show SMILES OC(c1ccccc1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H17F6NO3S/c23-20(24,25)15-29(33(31,32)19-9-5-2-6-10-19)18-13-11-17(12-14-18)21(30,22(26,27)28)16-7-3-1-4-8-16/h1-14,30H,15H2
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n/an/a 63n/a 16n/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))
BDBM429604
PNG
(US10550091, No. LC-13)
Show SMILES COc1cc(c(OC)cc1C(C)C)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H31N3O4S/c1-15(2)19-13-22(31-8)20(14-21(19)30-7)27-16(3)23(25-26-27)32(28,29)18-11-9-17(10-12-18)24(4,5)6/h9-15H,1-8H3
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n/an/a 70n/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))
BDBM429617
PNG
(US10550091, No. LC-26)
Show SMILES COc1cc(C(C)=O)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H27N3O4S/c1-14-12-20(21(30-7)13-19(14)16(3)27)26-15(2)22(24-25-26)31(28,29)18-10-8-17(9-11-18)23(4,5)6/h8-13H,1-7H3
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n/an/a 70n/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))
BDBM429668
PNG
(US10550091, No. LC-77)
Show SMILES COc1ccc(C)cc1-c1nc(C)c(n1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H28N2O3S/c1-15-8-13-20(28-7)19(14-15)21-24-16(2)22(25(21)6)29(26,27)18-11-9-17(10-12-18)23(3,4)5/h8-14H,1-7H3
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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))
BDBM429601
PNG
(US10550091, No. LC-10)
Show SMILES COc1cc(c(OC)cc1Br)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24BrN3O4S/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 80n/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))
BDBM429596
PNG
(US10550091, No. LC-5)
Show SMILES COc1ccc(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H25N3O3S/c1-14-7-12-19(27-6)18(13-14)24-15(2)20(22-23-24)28(25,26)17-10-8-16(9-11-17)21(3,4)5/h7-13H,1-6H3
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n/an/a 80n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The hPXR transactivation assays (PXR agonistic and antagonistic assays) were performed in the HepG2 cells stably expressing FLAG-hPXR and CYP3A4-luci...


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))
BDBM429659
PNG
(US10550091, No. LC-68)
Show SMILES COc1ccc(C)cc1-c1ncc([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24N2O3S/c1-14-6-11-18(26-5)17(12-14)20-22-13-19(23-20)27(24,25)16-9-7-15(8-10-16)21(2,3)4/h6-13H,1-5H3,(H,22,23)
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n/an/a 86.5n/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))
BDBM429618
PNG
(US10550091, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(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))
BDBM429614
PNG
(US10550091, No. LC-23)
Show SMILES COc1cc(C(C)C)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C24H31N3O3S/c1-15(2)20-14-22(30-8)21(13-16(20)3)27-17(4)23(25-26-27)31(28,29)19-11-9-18(10-12-19)24(5,6)7/h9-15H,1-8H3
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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))
BDBM429673
PNG
(US10550091, No. LC-82 | US10550091, No. LC-88)
Show SMILES COc1ccc(OC)c(c1)-n1nnc(c1C)S(=O)(=O)c1ccc(c(O)c1)C(C)(C)C
Show InChI InChI=1S/C21H25N3O5S/c1-13-20(22-23-24(13)17-11-14(28-5)7-10-19(17)29-6)30(26,27)15-8-9-16(18(25)12-15)21(2,3)4/h7-12,25H,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))
BDBM429603
PNG
(US10550091, No. LC-12)
Show SMILES CCc1cc(OC)c(cc1OC)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H29N3O4S/c1-8-16-13-21(30-7)19(14-20(16)29-6)26-15(2)22(24-25-26)31(27,28)18-11-9-17(10-12-18)23(3,4)5/h9-14H,8H2,1-7H3
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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))
BDBM429605
PNG
(US10550091, No. LC-14)
Show SMILES COc1cc(OC)c(cc1OC)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H27N3O5S/c1-14-21(31(26,27)16-10-8-15(9-11-16)22(2,3)4)23-24-25(14)17-12-19(29-6)20(30-7)13-18(17)28-5/h8-13H,1-7H3
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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))
BDBM429616
PNG
(US10550091, No. LC-25)
Show SMILES COC(=O)c1cc(OC)c(cc1C)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H27N3O5S/c1-14-12-19(20(30-6)13-18(14)22(27)31-7)26-15(2)21(24-25-26)32(28,29)17-10-8-16(9-11-17)23(3,4)5/h8-13H,1-7H3
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n/an/a 100n/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))
BDBM429631
PNG
(US10550091, No. LC-40)
Show SMILES COc1ccc(OC)c(c1)-n1nnc(C(=O)c2ccc(cc2)C(C)(C)C)c1C
Show InChI InChI=1S/C22H25N3O3/c1-14-20(21(26)15-7-9-16(10-8-15)22(2,3)4)23-24-25(14)18-13-17(27-5)11-12-19(18)28-6/h7-13H,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))
BDBM429602
PNG
(US10550091, No. LC-11)
Show SMILES COc1cc(c(OC)cc1C)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H27N3O4S/c1-14-12-20(29-7)18(13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3
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n/an/a 110n/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))
BDBM429622
PNG
(US10550091, No. LC-31)
Show SMILES CCc1cc(OC)c(cc1Cl)-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H26ClN3O3S/c1-7-15-12-20(29-6)19(13-18(15)23)26-14(2)21(24-25-26)30(27,28)17-10-8-16(9-11-17)22(3,4)5/h8-13H,7H2,1-6H3
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n/an/a 110n/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))
BDBM429610
PNG
(US10550091, No. LC-19)
Show SMILES COc1cc(Cl)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H24ClN3O3S/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 120n/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))
BDBM429666
PNG
(US10550091, No. LC-75)
Show SMILES COc1ccc(Cl)cc1-c1nc(C)c([nH]1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C21H23ClN2O3S/c1-13-20(24-19(23-13)17-12-15(22)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)21(2,3)4/h6-12H,1-5H3,(H,23,24)
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n/an/a 120n/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))
BDBM429598
PNG
(US10550091, No. LC-7)
Show SMILES COc1ccc(Cl)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H22ClN3O3S/c1-13-19(22-23-24(13)17-12-15(21)8-11-18(17)27-5)28(25,26)16-9-6-14(7-10-16)20(2,3)4/h6-12H,1-5H3
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n/an/a 130n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The hPXR transactivation assays (PXR agonistic and antagonistic assays) were performed in the HepG2 cells stably expressing FLAG-hPXR and CYP3A4-luci...


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))
BDBM429667
PNG
(US10550091, No. LC-76)
Show SMILES COc1ccc(OC)c(c1)-c1nc(C)c(n1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C23H28N2O4S/c1-15-22(30(26,27)18-11-8-16(9-12-18)23(2,3)4)25(5)21(24-15)19-14-17(28-6)10-13-20(19)29-7/h8-14H,1-7H3
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n/an/a 140n/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))
BDBM429612
PNG
(US10550091, No. LC-21)
Show SMILES COc1cc(C)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H27N3O3S/c1-14-12-19(20(28-7)13-15(14)2)25-16(3)21(23-24-25)29(26,27)18-10-8-17(9-11-18)22(4,5)6/h8-13H,1-7H3
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n/an/a 150n/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))
BDBM429642
PNG
(US10550091, No. LC-51)
Show SMILES COc1ccc(Cl)cc1-n1nnc(c1C#N)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C20H19ClN4O3S/c1-20(2,3)13-5-8-15(9-6-13)29(26,27)19-17(12-22)25(24-23-19)16-11-14(21)7-10-18(16)28-4/h5-11H,1-4H3
PDB

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n/an/a 160n/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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