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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'P2X purinoceptor 4' and Ligand = 'BDBM50506159'   
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
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

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PC sid
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PubMed
n/an/a 500n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in human HEK293 cells at -60 mv holding potential by Whole cell patch-clamp method


J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-evoked current by patch clamp assay


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
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MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-evoked current by patch clamp assay


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
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MCE
PC cid
PC sid
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UniChem
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PubMed
n/an/a 550n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by Fura-2...


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 550n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in 1321N1 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by Fura-2...


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 780n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4 receptor tranfected in human HEK293 cells assessed as inhibition of ATP-induced calcium influx by Fluo2-AM staining...


J Med Chem 62: 11194-11217 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01304
BindingDB Entry DOI: 10.7270/Q2M048RW
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 904n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114491
BindingDB Entry DOI: 10.7270/Q2BG2T1P
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.30E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in HEK293 cells assessed as inhibition of ATP-mediated calcium influx measured after 10 mins by YOPRO-...


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in 1321N1 cells


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



University of East Anglia

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X4R transfected in 1321N1 cells


J Nat Prod 82: 2559-2567 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00410
BindingDB Entry DOI: 10.7270/Q2JW8JBP
More data for this
Ligand-Target Pair
P2X purinoceptor 4


(Homo sapiens (Human))
BDBM50506159
PNG
(CHEMBL1532400)
Show SMILES CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
Show InChI InChI=1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.95E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01197
BindingDB Entry DOI: 10.7270/Q2RX9H1T
More data for this
Ligand-Target Pair