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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 407.6
BDBM50088493
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 hits in this display   
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
Polymerase acidic protein


(Hepatitis C virus)
BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
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MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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Article
PubMed
n/an/an/a 2.11E+5n/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Binding affinity to PA cavity of recombinant Influenza A virus A/PR/8/34(H1N1) PA (239 to 716 residues) measured after 2 mins by SPR analysis


J Med Chem 59: 7699-718 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01474
BindingDB Entry DOI: 10.7270/Q21C1ZTF
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
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Article
PubMed
n/an/an/an/a 3.55E+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))
BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
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MCE
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Article
PubMed
n/an/an/an/a 3.16E+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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
PDB

UniProtKB/SwissProt

antibodypedia
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MCE
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UniChem

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Article
PubMed
n/an/an/an/a 7.90E+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
Nuclear receptor subfamily 1 group I member 2


(Rattus norvegicus)
BDBM50088493
PNG
(Diclazuril | R-64433)
Show SMILES Clc1ccc(cc1)C(C#N)c1c(Cl)cc(cc1Cl)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 9.00E+3n/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