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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))
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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
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))
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=1S/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+/m0/s1
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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)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
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/an/an/a 8n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

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)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

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)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50103627
PNG
(CHEBI:31550 | GNF-Pf-193 | PATUPILONE | Patupilone)
Show SMILES C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1
Show InChI InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
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n/an/an/an/a 10n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
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))
BDBM340691
PNG
(1,1,1,3,3,3-hexafluoro-2-(4-(1-((4-fluorophenyl)su...)
Show SMILES OC(c1ccc(cc1)C1(CCCC1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2
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n/an/an/an/a 10n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells


ACS Med Chem Lett 10: 367-373 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00010
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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))
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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
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/an/an/a 15n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen ...


J Med Chem 63: 3701-3712 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00012
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50452787
PNG
(CHEMBL4209665)
Show SMILES CC1CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C19H16F7NO3S/c1-11-8-9-27(31(29,30)14-5-3-13(20)4-6-14)16-7-2-12(10-15(11)16)17(28,18(21,22)23)19(24,25)26/h2-7,10-11,28H,8-9H2,1H3
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n/an/an/an/a 16n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
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))
BDBM50452796
PNG
(CHEMBL4217418)
Show SMILES CN1CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C18H15F7N2O3S/c1-26-8-9-27(31(29,30)13-5-3-12(19)4-6-13)14-7-2-11(10-15(14)26)16(28,17(20,21)22)18(23,24)25/h2-7,10,28H,8-9H2,1H3
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n/an/an/an/a 18n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50452782
PNG
(CHEMBL4210791)
Show SMILES OC(c1ccc2N(CCSc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H12F7NO3S2/c18-11-2-4-12(5-3-11)30(27,28)25-7-8-29-14-9-10(1-6-13(14)25)15(26,16(19,20)21)17(22,23)24/h1-6,9,26H,7-8H2
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n/an/an/an/a 20n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50452783
PNG
(CHEMBL4212458)
Show SMILES OC(c1ccc2N(CCCc2c1)S(=O)(=O)c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C18H14F7NO3S/c19-13-4-6-14(7-5-13)30(28,29)26-9-1-2-11-10-12(3-8-15(11)26)16(27,17(20,21)22)18(23,24)25/h3-8,10,27H,1-2,9H2
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n/an/an/an/a 25n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50452788
PNG
(CHEMBL4206412)
Show SMILES CC1(C)CCN(c2ccc(cc12)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C20H18F7NO3S/c1-17(2)9-10-28(32(30,31)14-6-4-13(21)5-7-14)16-8-3-12(11-15(16)17)18(29,19(22,23)24)20(25,26)27/h3-8,11,29H,9-10H2,1-2H3
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n/an/an/an/a 36n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
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/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)


Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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/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)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(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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n/an/an/an/a 39n/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)


Article DOI: 10.1016/j.bmcl.2013.10.054
BindingDB Entry DOI: 10.7270/Q2474CBT
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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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n/an/an/an/a 45n/an/an/an/a



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM341891
PNG
(US9771320, Example 125)
Show SMILES CCC(O)(c1ccc(cc1)C1(CCCC1)S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
Show InChI InChI=1S/C21H22F4O3S/c1-2-20(26,21(23,24)25)16-7-5-15(6-8-16)19(13-3-4-14-19)29(27,28)18-11-9-17(22)10-12-18/h5-12,26H,2-4,13-14H2,1H3
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n/an/an/an/a 48n/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells


ACS Med Chem Lett 10: 367-373 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00010
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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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n/an/an/an/a 49n/an/an/an/a



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
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/an/an/a 50n/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Agonist activity at PXR (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 10: 677-681 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00459
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50452807
PNG
(CHEMBL4217890)
Show SMILES COC(=O)CC1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C20H16F7NO5S2/c1-33-17(29)9-13-10-28(35(31,32)14-5-3-12(21)4-6-14)15-7-2-11(8-16(15)34-13)18(30,19(22,23)24)20(25,26)27/h2-8,13,30H,9-10H2,1H3
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n/an/an/an/a 55n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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)


Article DOI: 10.1016/j.bmcl.2014.09.053
BindingDB Entry DOI: 10.7270/Q2S46TKZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50014872
PNG
((-)-demecolcine | (S)-1,2,3,10-tetramethoxy-7-meth...)
Show SMILES CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12
Show InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
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n/an/an/an/a 90n/an/an/an/a



National Institutes of Health Chemical Genomics Center

Curated by ChEMBL


Assay Description
Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis


Drug Metab Dispos 39: 151-9 (2010)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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



University of Montpellier

Curated by ChEMBL


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


Bioorg Med Chem 16: 3537-49 (2008)


Article DOI: 10.1016/j.bmc.2008.02.020
BindingDB Entry DOI: 10.7270/Q21R6Q82
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/an/an/a 120n/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Agonist activity at VP16-fused human PXR expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 26: 4493-4501 (2018)


Article DOI: 10.1016/j.bmc.2018.07.038
BindingDB Entry DOI: 10.7270/Q2QV3Q5T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(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
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
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n/an/an/an/a 140n/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))
BDBM50452793
PNG
(CHEMBL4214210)
Show SMILES CC(C)(O)CNC(=O)C[C@H]1CN(c2ccc(cc2S1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H23F7N2O5S2/c1-20(2,34)12-31-19(33)10-15-11-32(39(36,37)16-6-4-14(24)5-7-16)17-8-3-13(9-18(17)38-15)21(35,22(25,26)27)23(28,29)30/h3-9,15,34-35H,10-12H2,1-2H3,(H,31,33)/t15-/m0/s1
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n/an/an/an/a 144n/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Transactivation of PXR in human HepG2 cells by receptor transactivation assay


Bioorg Med Chem Lett 28: 85-93 (2018)


Article DOI: 10.1016/j.bmcl.2017.12.006
BindingDB Entry DOI: 10.7270/Q2862K0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 1 group I member 2


(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 Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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 Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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 Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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 Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(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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n/an/an/an/a 150n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Transactivation of PXR


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


Article DOI: 10.1016/j.bmcl.2011.05.101
BindingDB Entry DOI: 10.7270/Q24F1R2Q
More data for this
Ligand-Target Pair
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