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Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 1 group I member 2' and Ligand = 'BDBM429618'   
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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



St. Jude Children''s Research Hospital

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...


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))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/an/an/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH HOSPITAL

US Patent


Assay Description
The time-resolved fluorescence resonance transfer (TR-FRET) hPXR competitive binding assay was performed according to the manufacturer's instruct...


US Patent US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.07E+3n/an/an/an/an/an/a


TBA

Assay Description
Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02201
BindingDB Entry DOI: 10.7270/Q2KS6WBB
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in pres...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02201
BindingDB Entry DOI: 10.7270/Q2KS6WBB
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.60E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by lucifer...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02201
BindingDB Entry DOI: 10.7270/Q2KS6WBB
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.90E+3n/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))
BDBM429618
PNG
(US10550091, No. LC-27 | US10947203, No. LC-27)
Show SMILES COc1cc(C#N)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H24N4O3S/c1-14-11-19(20(29-6)12-16(14)13-23)26-15(2)21(24-25-26)30(27,28)18-9-7-17(8-10-18)22(3,4)5/h7-12H,1-6H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 1.90E+3n/an/an/an/a



ST. JUDE CHILDREN''S RSEARCH 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 US10947203 (2021)


BindingDB Entry DOI: 10.7270/Q2HM5CKJ
More data for this
Ligand-Target Pair