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Compile Data Set for Download or QSAR

Found 680 hits Enz. Inhib. hit(s) with Target = 'Pregnane X receptor (PXR)'   
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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(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)
Pregnane X receptor (PXR)


(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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21665
PNG
(N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]-...)
Show SMILES CCC(O)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C18H17F6NO3S/c1-2-16(26,18(22,23)24)13-8-10-14(11-9-13)25(12-17(19,20)21)29(27,28)15-6-4-3-5-7-15/h3-11,26H,2,12H2,1H3
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n/an/a 251n/a 126n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21666
PNG
(N-[4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)phenyl]...)
Show SMILES CCCC(O)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C19H19F6NO3S/c1-2-12-17(27,19(23,24)25)14-8-10-15(11-9-14)26(13-18(20,21)22)30(28,29)16-6-4-3-5-7-16/h3-11,27H,2,12-13H2,1H3
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n/an/a 316n/a 158n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21672
PNG
(N-[4-(1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-yn-2...)
Show SMILES OC(C#Cc1ccccc1)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C24H17F6NO3S/c25-23(26,27)17-31(35(33,34)21-9-5-2-6-10-21)20-13-11-19(12-14-20)22(32,24(28,29)30)16-15-18-7-3-1-4-8-18/h1-14,32H,17H2
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n/an/a 631n/a 1.00E+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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50130734
PNG
(CHEMBL3632931)
Show SMILES Cc1cc(no1)-c1onc(C)c1C(=O)Sc1ccccc1
Show InChI InChI=1S/C15H12N2O3S/c1-9-8-12(17-19-9)14-13(10(2)16-20-14)15(18)21-11-6-4-3-5-7-11/h3-8H,1-2H3
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n/an/a 850n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at PXR (unknown origin)


Eur J Med Chem 103: 551-62 (2015)


BindingDB Entry DOI: 10.7270/Q2N87CMJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50018938
PNG
(CHEMBL1445606)
Show SMILES Cc1cc(no1)-c1onc(C)c1C(=O)Sc1ccc(C)cc1
Show InChI InChI=1S/C16H14N2O3S/c1-9-4-6-12(7-5-9)22-16(19)14-11(3)17-21-15(14)13-8-10(2)20-18-13/h4-8H,1-3H3
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n/an/a 850n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at PXR (unknown origin) transfected in human HepG2 cells assessed as inhibition of rifampicin-induced reporter gene transcription


J Med Chem 57: 4819-33 (2014)


Article DOI: 10.1021/jm500351m
BindingDB Entry DOI: 10.7270/Q2XD137W
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21669
PNG
(N-(4-acetylphenyl)-N-(2,2,2-trifluoroethyl)benzene...)
Show SMILES CC(=O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H14F3NO3S/c1-12(21)13-7-9-14(10-8-13)20(11-16(17,18)19)24(22,23)15-5-3-2-4-6-15/h2-10H,11H2,1H3
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n/an/a 1.59E+3n/a 1.00E+4n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21668
PNG
(N-[4-(1-hydroxyethyl)phenyl]-N-(2,2,2-trifluoroeth...)
Show SMILES CC(O)c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C16H16F3NO3S/c1-12(21)13-7-9-14(10-8-13)20(11-16(17,18)19)24(22,23)15-5-3-2-4-6-15/h2-10,12,21H,11H2,1H3
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n/an/a 2.51E+3n/a 1.00E+4n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327386
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES CC[C@]1(O)C[C@@H]2[C@H](C1)C(=O)N1C[C@H](O[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)[C@H]([C@H]21)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H28F7NO3/c1-3-26(38)11-20-21(12-26)25(37)36-13-22(23(24(20)36)15-4-6-19(29)7-5-15)39-14(2)16-8-17(27(30,31)32)10-18(9-16)28(33,34)35/h4-10,14,20-24,38H,3,11-13H2,1-2H3/t14-,20-,21+,22+,23-,24+,26+/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50314969
PNG
(2-(4-(2-(4-(2,2-dimethylbutyl)-1H-imidazol-2-yl)et...)
Show SMILES CCC(C)(C)Cc1cnc(CCc2ccc(cc2)-c2ccccn2)[nH]1
Show InChI InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
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n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Activation of human PXR


ACS Med Chem Lett 2: 43-47 (2011)


Article DOI: 10.1021/ml100196d
BindingDB Entry DOI: 10.7270/Q26D5T81
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21664
PNG
(N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]...)
Show SMILES CC(O)(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C17H15F6NO3S/c1-15(25,17(21,22)23)12-7-9-13(10-8-12)24(11-16(18,19)20)28(26,27)14-5-3-2-4-6-14/h2-10,25H,11H2,1H3
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n/an/a 3.98E+3n/a 501n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327374
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H24F7NO3/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-34-23(19-9-18(35)10-20(19)24(34)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23,35H,9-11H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50234162
PNG
((6R,7S,7aS)-6-((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CCC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H20F7NO2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)33-19-11-31-18(6-7-20(31)32)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21H,6-7,11H2,1H3/t12-,18+,19+,21+/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21667
PNG
(N-[4-(hydroxymethyl)phenyl]-N-(2,2,2-trifluoroethy...)
Show SMILES OCc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C15H14F3NO3S/c16-15(17,18)11-19(13-8-6-12(10-20)7-9-13)23(21,22)14-4-2-1-3-5-14/h1-9,20H,10-11H2
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n/an/a 7.94E+3n/a 1.00E+4n/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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327384
PNG
((1S,2R,5aS,7S,8aR,8bS)-2-((R)-1-(3,5-bis(trifluoro...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@](C)(O)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C27H26F7NO3/c1-13(15-7-16(26(29,30)31)9-17(8-15)27(32,33)34)38-21-12-35-23(22(21)14-3-5-18(28)6-4-14)19-10-25(2,37)11-20(19)24(35)36/h3-9,13,19-23,37H,10-12H2,1-2H3/t13-,19-,20+,21+,22-,23+,25+/m1/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM21663
PNG
(N-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-N-(2,...)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C16H13F6NO3S/c17-15(18,19)10-23(27(25,26)13-4-2-1-3-5-13)12-8-6-11(7-9-12)14(24)16(20,21)22/h1-9,14,24H,10H2
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n/an/a 1.00E+4n/a 1.00E+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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50184257
PNG
(2-(2-oxo-1-(3-(7-propyl-3-(trifluoromethyl)benzo[d...)
Show SMILES CCCc1c(OCCCN2C(=O)Cc3cc(CC(O)=O)ccc23)ccc2c(noc12)C(F)(F)F
Show InChI InChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PXR


Bioorg Med Chem Lett 16: 3055-60 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.050
BindingDB Entry DOI: 10.7270/Q20V8CD6
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PXR (unknown origin)


J Med Chem 59: 3264-71 (2016)


BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50018939
PNG
(CHEMBL3287132)
Show SMILES Cc1c([nH]c2ccc(O)cc12)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H13NO3/c1-8-11-7-10(17)3-4-12(11)16-15(8)9-2-5-13(18)14(19)6-9/h2-7,16-19H,1H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at human PXR transfected in human HepG2 cells co-transfected with pSG5-RXR/pCMV-beta-galactosidase/p(CYP3A4)-TK-Luc assessed as i...


J Med Chem 57: 4819-33 (2014)


Article DOI: 10.1021/jm500351m
BindingDB Entry DOI: 10.7270/Q2XD137W
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM23451
PNG
(5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}....)
Show SMILES Oc1ccc2c(c1)oc1c2c(=O)oc2cc(O)ccc12
Show InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at human PXR transfected in African green monkey CV1 cells assessed as inhibition of SR12813-induced transactivation after 24 hrs...


J Med Chem 57: 4819-33 (2014)


Article DOI: 10.1021/jm500351m
BindingDB Entry DOI: 10.7270/Q2XD137W
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50018940
PNG
(CHEMBL3287136)
Show SMILES Cc1c([nH]c2ccc(OCCCO)cc12)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C18H19NO4/c1-11-14-10-13(23-8-2-7-20)4-5-15(14)19-18(11)12-3-6-16(21)17(22)9-12/h3-6,9-10,19-22H,2,7-8H2,1H3
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at human PXR transfected in human HepG2 cells co-transfected with pSG5-RXR/pCMV-beta-galactosidase/p(CYP3A4)-TK-Luc assessed as i...


J Med Chem 57: 4819-33 (2014)


Article DOI: 10.1021/jm500351m
BindingDB Entry DOI: 10.7270/Q2XD137W
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM20625
PNG
(4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...)
Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
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n/an/a 1.46E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at full length human PXR transfected in human HepG2 cells assessed as reduction in rifaximin-induced receptor transactivation aft...


Eur J Med Chem 103: 551-62 (2015)


BindingDB Entry DOI: 10.7270/Q2N87CMJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327378
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-(benzylamino)-2-((R)-1-(3...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](C[C@@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25-,26-,27+,28+,29-,30+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327379
PNG
((1S,2R,5aS,7S,8aR,8bS)-7-(benzylamino)-2-((R)-1-(3...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](C[C@@H]3C2=O)NCc2ccccc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C33H31F7N2O2/c1-18(21-11-22(32(35,36)37)13-23(12-21)33(38,39)40)44-28-17-42-30(29(28)20-7-9-24(34)10-8-20)26-14-25(15-27(26)31(42)43)41-16-19-5-3-2-4-6-19/h2-13,18,25-30,41H,14-17H2,1H3/t18-,25+,26-,27+,28+,29-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327389
PNG
((1S,2R,5aS,7S,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@H](N)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18+,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50327388
PNG
((1S,2R,5aS,7R,8aR,8bS)-7-amino-2-((R)-1-(3,5-bis(t...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H]([C@@H]3C[C@@H](N)C[C@@H]3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C26H25F7N2O2/c1-12(14-6-15(25(28,29)30)8-16(7-14)26(31,32)33)37-21-11-35-23(19-9-18(34)10-20(19)24(35)36)22(21)13-2-4-17(27)5-3-13/h2-8,12,18-23H,9-11,34H2,1H3/t12-,18-,19-,20+,21+,22-,23+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50313624
PNG
((6R,7S,7aR)-1-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C(N)CC2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-18-10-32-19(33)9-17(31)21(32)20(18)12-2-4-16(24)5-3-12/h2-8,11,17-18,20-21H,9-10,31H2,1H3/t11-,17?,18+,20-,21+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50332645
PNG
(1-(2',5'-bis(trifluoromethyl)biphenyl-3-yl)-1H-pyr...)
Show SMILES NC(=O)c1cc(C(N)=O)n(n1)-c1cccc(c1)-c1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H12F6N4O2/c20-18(21,22)10-4-5-13(19(23,24)25)12(7-10)9-2-1-3-11(6-9)29-15(17(27)31)8-14(28-29)16(26)30/h1-8H,(H2,26,30)(H2,27,31)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of PXR


Bioorg Med Chem Lett 20: 7479-82 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.017
BindingDB Entry DOI: 10.7270/Q2MW2HDH
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50325762
PNG
(1-(2',4'-bis(trifluoromethyl)biphenyl-3-yl)-5-meth...)
Show SMILES Cc1cc(nn1-c1cccc(c1)-c1ccc(cc1C(F)(F)F)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H13F6N3O/c1-10-7-16(17(26)29)27-28(10)13-4-2-3-11(8-13)14-6-5-12(18(20,21)22)9-15(14)19(23,24)25/h2-9H,1H3,(H2,26,29)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of human PXR by induction assay


Bioorg Med Chem Lett 20: 5480-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.080
BindingDB Entry DOI: 10.7270/Q2PV6KJX
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50313627
PNG
((6R,7S,7aS)-2-amino-6-((R)-1-(3,5-bis(trifluoromet...)
Show SMILES C[C@@H](O[C@H]1CN2[C@@H](CC(N)C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N2O2/c1-11(13-6-14(22(25,26)27)8-15(7-13)23(28,29)30)34-19-10-32-18(9-17(31)21(32)33)20(19)12-2-4-16(24)5-3-12/h2-8,11,17-20H,9-10,31H2,1H3/t11-,17?,18+,19+,20+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human PXR induction


Bioorg Med Chem Lett 20: 5925-32 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.058
BindingDB Entry DOI: 10.7270/Q2668DFC
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50130718
PNG
(CHEMBL3632924)
Show SMILES CC\C(=C(\CC)c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
Show InChI InChI=1S/C22H28O4/c1-3-21(17-5-9-19(10-6-17)25-15-13-23)22(4-2)18-7-11-20(12-8-18)26-16-14-24/h5-12,23-24H,3-4,13-16H2,1-2H3/b22-21+
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n/an/a 2.74E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Antagonist activity at full length human PXR transfected in human HepG2 cells assessed as reduction in rifaximin-induced receptor transactivation aft...


Eur J Med Chem 103: 551-62 (2015)


BindingDB Entry DOI: 10.7270/Q2N87CMJ
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50122844
PNG
(CHEMBL3622175)
Show SMILES COCc1cnc(nc1)N1CCC(CC1)[C@H]1C[C@H]1COCc1ccc(cc1F)S(C)(=O)=O |r|
Show InChI InChI=1/C23H30FN3O4S/c1-30-13-16-11-25-23(26-12-16)27-7-5-17(6-8-27)21-9-19(21)15-31-14-18-3-4-20(10-22(18)24)32(2,28)29/h3-4,10-12,17,19,21H,5-9,13-15H2,1-2H3/t19-,21+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of human PXR


ACS Med Chem Lett 6: 936-41 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1F5K
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50314388
PNG
((1S,2R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)
Show SMILES C[C@@H](O[C@H]1CN2C(CC(=CC2=O)C2=CCN(CC2)C(C)(C)C)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:8,t:13|
Show InChI InChI=1S/C33H35F7N2O2/c1-19(22-13-24(32(35,36)37)17-25(14-22)33(38,39)40)44-28-18-42-27(30(28)21-5-7-26(34)8-6-21)15-23(16-29(42)43)20-9-11-41(12-10-20)31(2,3)4/h5-9,13-14,16-17,19,27-28,30H,10-12,15,18H2,1-4H3/t19-,27?,28+,30+/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Induction of human PXR


Bioorg Med Chem Lett 20: 2354-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.120
BindingDB Entry DOI: 10.7270/Q2JD4XR8
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50385803
PNG
(CHEMBL2041190)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1cnccn1
Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-13-34-27(21)20-36-16-11-32(12-17-36)30(41)37(31(42)38(32)28-19-33-14-15-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-10,13-15,18-19H,11-12,16-17,20H2,1-2H3,(H,39,40)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PXR


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM60417
PNG
(US9051329, Example 1)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r|
Show InChI InChI=1/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PXR (unknown origin) assessed as induction of CYP3A4 gene expression after 48 hrs by luciferase reporter gene assay


ACS Med Chem Lett 7: 498-501 (2016)


BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50249183
PNG
(CHEMBL4069245)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50385806
PNG
(CHEMBL2041193)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccc(cc1C)C(O)=O)c1ccncn1
Show InChI InChI=1S/C32H30N6O4/c1-21-4-3-14-34-27(21)19-36-16-12-32(13-17-36)30(41)37(31(42)38(32)28-11-15-33-20-35-28)25-8-5-23(6-9-25)26-10-7-24(29(39)40)18-22(26)2/h3-11,14-15,18,20H,12-13,16-17,19H2,1-2H3,(H,39,40)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PXR


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50385832
PNG
(CHEMBL2043004)
Show SMILES Cc1cccnc1CN1CCC2(CC1)N(C(=O)N(C2=O)c1ccc(cc1)-c1ccccc1)c1cc(=O)[nH]cn1
Show InChI InChI=1S/C30H28N6O3/c1-21-6-5-15-31-25(21)19-34-16-13-30(14-17-34)28(38)35(29(39)36(30)26-18-27(37)33-20-32-26)24-11-9-23(10-12-24)22-7-3-2-4-8-22/h2-12,15,18,20H,13-14,16-17,19H2,1H3,(H,32,33,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of PXR


J Med Chem 55: 2945-59 (2012)


Article DOI: 10.1021/jm201542d
BindingDB Entry DOI: 10.7270/Q27945QW
More data for this
Ligand-Target Pair
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