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PDB code 2O9I

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
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))
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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Article
PubMed
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....


Citation and Details
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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Article
PubMed
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


Citation and Details
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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Article
PubMed
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...


Citation and Details
More data for this
Ligand-Target Pair

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
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))
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=1/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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Article
PubMed
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....


Citation and Details
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=1/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
UniProtKB/SwissProt

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PC cid
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Article
PubMed
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....


Citation and Details
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
UniProtKB/SwissProt

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PC cid
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Article
PubMed
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....


Citation and Details
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=1/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
UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
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....


Citation and Details
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output