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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Pregnane X receptor (PXR)' and Ligand = 'BDBM32073'   
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))
BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
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Article
PubMed
n/an/an/an/a 2.37E+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 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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
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antibodypedia
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CHEMBL
KEGG
PC cid
PC sid
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UniChem

Patents

Article
PubMed
n/an/an/an/a 2.51E+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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM32073
PNG
((7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabi...)
Show SMILES C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/an/an/a 4.00E+3n/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)


Article DOI: 10.1124/dmd.110.035105
BindingDB Entry DOI: 10.7270/Q2JS9S5P
More data for this
Ligand-Target Pair