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Compile Data Set for Download or QSAR

Found 617 hits of ec50 data for polymerid = 9683   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251088
PNG
(CHEMBL463678 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C25H27N3O2S/c1-16-17(2)19(4)25(20(5)18(16)3)31(29,30)27-22-11-12-24-23(13-22)26-15-28(24)14-21-9-7-6-8-10-21/h6-13,15,27H,14H2,1-5H3
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n/an/an/an/a 0.700n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251070
PNG
(CHEMBL464497 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3
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n/an/an/an/a 1.5n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50240347
PNG
((9,12,15)-linolenic acid | (9Z,12Z,15Z)-octadeca-9...)
Show SMILES CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
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n/an/an/an/a 2n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)

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)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50103611
PNG
(CHEBI:31524 | DOPS | DROXIDOPA | Droxidopa | L-DOP...)
Show SMILES N[C@@H]([C@H](O)c1ccc(O)c(O)c1)C(O)=O
Show InChI InChI=1/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/s2
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n/an/an/an/a 4n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251088
PNG
(CHEMBL463678 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C25H27N3O2S/c1-16-17(2)19(4)25(20(5)18(16)3)31(29,30)27-22-11-12-24-23(13-22)26-15-28(24)14-21-9-7-6-8-10-21/h6-13,15,27H,14H2,1-5H3
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n/an/an/an/a 8.04n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251070
PNG
(CHEMBL464497 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3
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n/an/an/an/a 8.05n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin


Bioorg Med Chem 16: 3537-49 (2008)

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)

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)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251092
PNG
(CHEMBL465733 | N-(1-hexyl-1H-benzo[d]imidazol-5-yl...)
Show SMILES CCCCCCn1cnc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc12
Show InChI InChI=1S/C24H33N3O2S/c1-7-8-9-10-13-27-15-25-22-14-21(11-12-23(22)27)26-30(28,29)24-19(5)17(3)16(2)18(4)20(24)6/h11-12,14-15,26H,7-10,13H2,1-6H3
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n/an/an/an/a 13n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251081
PNG
(CHEMBL464867 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Brc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C20H16BrN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2
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n/an/an/an/a 20n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251048
PNG
(CHEMBL457270 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES O=S(=O)(Nc1ccc2n(Cc3ccccc3)cnc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C24H19N3O2S/c28-30(29,24-12-6-10-19-9-4-5-11-21(19)24)26-20-13-14-23-22(15-20)25-17-27(23)16-18-7-2-1-3-8-18/h1-15,17,26H,16H2
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INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251056
PNG
(CHEMBL513946 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C20H16ClN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2
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n/an/an/an/a 23n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251069
PNG
(CHEMBL464496 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C22H21N3O2S/c1-16-10-17(2)12-20(11-16)28(26,27)24-19-8-9-22-21(13-19)23-15-25(22)14-18-6-4-3-5-7-18/h3-13,15,24H,14H2,1-2H3
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n/an/an/an/a 33n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

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/an/an/a 36n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...


Bioorg Med Chem Lett 23: 6604-9 (2013)

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/an/an/a 36n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at PXR (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 NR reporter cell-based assay


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50426729
PNG
(CHEMBL2326845)
Show SMILES CCN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H15F6NO3S/c1-2-24(28(26,27)14-6-4-3-5-7-14)13-10-8-12(9-11-13)15(25,16(18,19)20)17(21,22)23/h3-11,25H,2H2,1H3
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Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...


Bioorg Med Chem Lett 23: 6604-9 (2013)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251089
PNG
(CHEMBL463679 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C24H25N3O2S/c1-24(2,3)19-9-12-21(13-10-19)30(28,29)26-20-11-14-23-22(15-20)25-17-27(23)16-18-7-5-4-6-8-18/h4-15,17,26H,16H2,1-3H3
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n/an/an/an/a 42n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251068
PNG
(CHEMBL517474 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Cc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C21H19N3O2S/c1-16-7-5-6-10-21(16)27(25,26)23-18-11-12-20-19(13-18)22-15-24(20)14-17-8-3-2-4-9-17/h2-13,15,23H,14H2,1H3
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INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251049
PNG
(CHEMBL457271 | rac-1-(2-chlorophenyl)-N-[1-(1-phen...)
Show SMILES CC(c1ccccc1)n1cnc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc12
Show InChI InChI=1S/C22H20ClN3O2S/c1-16(17-7-3-2-4-8-17)26-15-24-21-13-19(11-12-22(21)26)25-29(27,28)14-18-9-5-6-10-20(18)23/h2-13,15-16,25H,14H2,1H3
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INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251102
PNG
(CHEMBL516308 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES O=S(=O)(Nc1ccc2n(Cc3ccccc3)cnc2c1)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H19N3O2S/c28-30(29,22-12-10-19-8-4-5-9-20(19)14-22)26-21-11-13-24-23(15-21)25-17-27(24)16-18-6-2-1-3-7-18/h1-15,17,26H,16H2
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n/an/an/an/a 51n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251090
PNG
(CHEMBL517181 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES CCCc1ccc(cc1)S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C23H23N3O2S/c1-2-6-18-9-12-21(13-10-18)29(27,28)25-20-11-14-23-22(15-20)24-17-26(23)16-19-7-4-3-5-8-19/h3-5,7-15,17,25H,2,6,16H2,1H3
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n/an/an/an/a 52n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251110
PNG
(2,3,4,5,6-pentamethyl-N-(1-(naphthalen-2-yl)-1H-be...)
Show SMILES Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)Nc1ccc2n(cnc2c1)-c1ccc2ccccc2c1
Show InChI InChI=1S/C28H27N3O2S/c1-17-18(2)20(4)28(21(5)19(17)3)34(32,33)30-24-11-13-27-26(15-24)29-16-31(27)25-12-10-22-8-6-7-9-23(22)14-25/h6-16,30H,1-5H3
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n/an/an/an/a 55n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251091
PNG
(2-chloro-N-(1-hexyl-1H-benzo[d]imidazol-5-yl)benze...)
Show SMILES CCCCCCn1cnc2cc(NS(=O)(=O)c3ccccc3Cl)ccc12
Show InChI InChI=1S/C19H22ClN3O2S/c1-2-3-4-7-12-23-14-21-17-13-15(10-11-18(17)23)22-26(24,25)19-9-6-5-8-16(19)20/h5-6,8-11,13-14,22H,2-4,7,12H2,1H3
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n/an/an/an/a 55n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50030477
PNG
(CHEBI:77317 | CHEMBL458767 | SR-12813)
Show SMILES CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
Show InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
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n/an/an/an/a 80n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HEK293 cells by luciferase reporter gene assay


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

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251099
PNG
(CHEMBL516337 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Fc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C20H16FN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2
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n/an/an/an/a 101n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

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)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348294
PNG
(CHEMBL1800119)
Show SMILES COC12CC3CC(C1)CC(C3)(C2)c1nnc2c(Oc3cccc(Cl)c3C)cccn12
Show InChI InChI=1S/C24H26ClN3O2/c1-15-18(25)5-3-6-19(15)30-20-7-4-8-28-21(20)26-27-22(28)23-10-16-9-17(11-23)13-24(12-16,14-23)29-2/h3-8,16-17H,9-14H2,1-2H3
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348295
PNG
(CHEMBL1800120)
Show SMILES Cc1c(Cl)cccc1Oc1cccn2c(nnc12)[C@]12CCC(C[C@H]1O)C2(C)C
Show InChI InChI=1S/C22H24ClN3O2/c1-13-15(23)6-4-7-16(13)28-17-8-5-11-26-19(17)24-25-20(26)22-10-9-14(12-18(22)27)21(22,2)3/h4-8,11,14,18,27H,9-10,12H2,1-3H3/t14?,18-,22+/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348292
PNG
(CHEMBL1800117)
Show SMILES Cc1c(Cl)cccc1Oc1cccn2c(nnc12)C12CCC(CC1)C2
Show InChI InChI=1S/C20H20ClN3O/c1-13-15(21)4-2-5-16(13)25-17-6-3-11-24-18(17)22-23-19(24)20-9-7-14(12-20)8-10-20/h2-6,11,14H,7-10,12H2,1H3
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348291
PNG
(CHEMBL1800116)
Show SMILES Cc1c(Cl)cccc1Oc1cccn2c(nnc12)C1CCCCCC1
Show InChI InChI=1S/C20H22ClN3O/c1-14-16(21)10-6-11-17(14)25-18-12-7-13-24-19(22-23-20(18)24)15-8-4-2-3-5-9-15/h6-7,10-13,15H,2-5,8-9H2,1H3
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348296
PNG
(CHEMBL1800121)
Show SMILES Cc1c(Cl)cccc1Oc1cccn2c(CC3CC4CCC3C4)nnc12
Show InChI InChI=1S/C21H22ClN3O/c1-13-17(22)4-2-5-18(13)26-19-6-3-9-25-20(23-24-21(19)25)12-16-11-14-7-8-15(16)10-14/h2-6,9,14-16H,7-8,10-12H2,1H3
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348293
PNG
(CHEMBL1800118)
Show SMILES COC1(CCCCCC1)c1nnc2c(Oc3cccc(Cl)c3C)cccn12
Show InChI InChI=1S/C21H24ClN3O2/c1-15-16(22)9-7-10-17(15)27-18-11-8-14-25-19(18)23-24-20(25)21(26-2)12-5-3-4-6-13-21/h7-11,14H,3-6,12-13H2,1-2H3
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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50348308
PNG
(CHEMBL1800133)
Show SMILES Cc1c(Cl)cccc1Oc1cccn2c(nnc12)C12CCC(F)(CC1)CC2
Show InChI InChI=1S/C21H21ClFN3O/c1-14-15(22)4-2-5-16(14)27-17-6-3-13-26-18(17)24-25-19(26)20-7-10-21(23,11-8-20)12-9-20/h2-6,13H,7-12H2,1H3
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR


Bioorg Med Chem Lett 21: 4146-9 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251056
PNG
(CHEMBL513946 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Clc1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C20H16ClN3O2S/c21-17-8-4-5-9-20(17)27(25,26)23-16-10-11-19-18(12-16)22-14-24(19)13-15-6-2-1-3-7-15/h1-12,14,23H,13H2
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n/an/an/an/a 157n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Protection of human pregnane X receptor against proteolytic digestion in presence of trypsin


Bioorg Med Chem 16: 3537-49 (2008)

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)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251050
PNG
(CHEMBL516149 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES Clc1ccccc1CS(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C21H18ClN3O2S/c22-19-9-5-4-8-17(19)14-28(26,27)24-18-10-11-21-20(12-18)23-15-25(21)13-16-6-2-1-3-7-16/h1-12,15,24H,13-14H2
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n/an/an/an/a 176n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50444333
PNG
(CHEMBL3094369)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H11F10NO3S/c18-11-3-7-13(8-4-11)32(30,31)28(9-14(19,20)21)12-5-1-10(2-6-12)15(29,16(22,23)24)17(25,26)27/h1-8,29H,9H2
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n/an/an/an/a 190n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Agonist activity at PXR (unknown origin) expressed in HEK293 cells assessed as transcriptional activity by GAL4 NR reporter cell-based assay


J Med Chem 57: 5871-92 (2014)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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n/an/an/an/a 190n/an/an/an/a



Palacky University in Olomouc

Curated by ChEMBL


Assay Description
Agonist activity at PXR expressed in human HepG2 cells after 24 hrs by p3A4-luciferase reporter gene assay


J Med Chem 59: 4601-10 (2016)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50444333
PNG
(CHEMBL3094369)
Show SMILES OC(c1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H11F10NO3S/c18-11-3-7-13(8-4-11)32(30,31)28(9-14(19,20)21)12-5-1-10(2-6-12)15(29,16(22,23)24)17(25,26)27/h1-8,29H,9H2
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Genentech

Curated by ChEMBL


Assay Description
Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo...


Bioorg Med Chem Lett 23: 6604-9 (2013)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251059
PNG
(CHEMBL514421 | N-(1-benzyl-1H-indol-5-yl)(2-chloro...)
Show SMILES Clc1ccccc1CS(=O)(=O)Nc1ccc2n(Cc3ccccc3)ccc2c1
Show InChI InChI=1S/C22H19ClN2O2S/c23-21-9-5-4-8-19(21)16-28(26,27)24-20-10-11-22-18(14-20)12-13-25(22)15-17-6-2-1-3-7-17/h1-14,24H,15-16H2
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INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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n/an/an/an/a 200n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay


Drug Metab Dispos 39: 151-9 (2010)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251079
PNG
(CHEMBL464687 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES O=C(Cc1cccc2ccccc12)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C26H21N3O/c30-26(15-21-11-6-10-20-9-4-5-12-23(20)21)28-22-13-14-25-24(16-22)27-18-29(25)17-19-7-2-1-3-8-19/h1-14,16,18H,15,17H2,(H,28,30)
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n/an/an/an/a 217n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50252940
PNG
(4-[(Butyl{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluor...)
Show SMILES CCCCN(Cc1cc(Cl)c(O)c(Cl)c1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H19Cl2F6NO2/c1-2-3-8-29(11-12-9-15(21)17(30)16(22)10-12)14-6-4-13(5-7-14)18(31,19(23,24)25)20(26,27)28/h4-7,9-10,30-31H,2-3,8,11H2,1H3
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n/an/an/an/a 250n/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human PXR


J Med Chem 51: 5758-65 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 251n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in african green monkey CV1 cells transfected with pSG5-hPXRDATG and (ER6)3-tk-CAT reporter


Bioorg Med Chem Lett 21: 6031-5 (2011)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50445877
PNG
(CHEMBL3105681)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(c(s2)C(=O)c2ccccc2Cl)-c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C26H20Cl2N2O4S2/c1-2-36(33,34)19-12-10-16(11-13-19)14-22(31)29-26-30-23(17-6-5-7-18(27)15-17)25(35-26)24(32)20-8-3-4-9-21(20)28/h3-13,15H,2,14H2,1H3,(H,29,30,31)
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n/an/an/an/a 260n/an/an/an/a



Phenex Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HEK293 cells by luciferase reporter gene assay


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

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/an/an/a 270n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at human PXR transfected in HEK293 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem Lett 26: 1817-20 (2016)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50251100
PNG
(CHEMBL457277 | N-(1-benzyl-1H-benzo[d]imidazol-5-y...)
Show SMILES [O-][N+](=O)c1ccccc1S(=O)(=O)Nc1ccc2n(Cc3ccccc3)cnc2c1
Show InChI InChI=1S/C20H16N4O4S/c25-24(26)19-8-4-5-9-20(19)29(27,28)22-16-10-11-18-17(12-16)21-14-23(18)13-15-6-2-1-3-7-15/h1-12,14,22H,13H2
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n/an/an/an/a 271n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Agonist activity at human pregnane X receptor expressed in HGPXR reporter cells


Bioorg Med Chem 16: 3537-49 (2008)

More data for this
Ligand-Target Pair
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50054701
PNG
(CHEMBL3318967)
Show SMILES FC(F)(F)Oc1ccccc1Oc1cccn2c(nnc12)C1(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H15ClF3N3O2/c23-15-9-7-14(8-10-15)21(11-12-21)20-28-27-19-18(6-3-13-29(19)20)30-16-4-1-2-5-17(16)31-22(24,25)26/h1-10,13H,11-12H2
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n/an/an/an/a 300n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 5: 803-8 (2014)

More data for this
Ligand-Target Pair
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