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PubMed code 29133043

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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 7


(Homo sapiens (Human))		BDBM50464474
PNG
(CHEMBL4281588)
Show SMILES OC1=C(C(=O)c2ccccc2C1=O)c1ccccc1 |t:1|
Show InChI InChI=1S/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,19H
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n/an/a 22n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464474
PNG
(CHEMBL4281588)
Show SMILES OC1=C(C(=O)c2ccccc2C1=O)c1ccccc1 |t:1|
Show InChI InChI=1S/C16H10O3/c17-14-11-8-4-5-9-12(11)15(18)16(19)13(14)10-6-2-1-3-7-10/h1-9,19H
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464477
PNG
(CHEMBL4292211)
Show SMILES OC1=C(I)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H5IO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50464477
PNG
(CHEMBL4292211)
Show SMILES OC1=C(I)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H5IO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50234965
PNG
(A-740003 | CHEMBL255787 | N-(1-(2-cyano-3-(quinoli...)
Show SMILES COc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC |w:11.10|
Show InChI InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
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n/an/a 109n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50464475
PNG
(CHEMBL4291798)
Show SMILES OC1=C(Br)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H5BrO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50277548
PNG
(CHEMBL4173394)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20|
Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced ethidium iodide uptake preincubated for 10 mins fo...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464475
PNG
(CHEMBL4291798)
Show SMILES OC1=C(Br)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C10H5BrO3/c11-7-8(12)5-3-1-2-4-6(5)9(13)10(7)14/h1-4,14H
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Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50234965
PNG
(A-740003 | CHEMBL255787 | N-(1-(2-cyano-3-(quinoli...)
Show SMILES COc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC |w:11.10|
Show InChI InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)
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n/an/a 897n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464471
PNG
(CHEMBL4293271)
Show SMILES COc1cccc(c1)C1=C(O)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C17H12O4/c1-21-11-6-4-5-10(9-11)14-15(18)12-7-2-3-8-13(12)16(19)17(14)20/h2-9,20H,1H3
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n/an/a 3.17E+3n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50277548
PNG
(CHEMBL4173394)
Show SMILES [Na;v0+].[#6]-[#6]-[#8]-c1ccc(-[#7]-c2ccc(cc2)-[#6](=[#6]-2\[#6]=[#6]/[#6](/[#6]=[#6]-2-[#6])=[#7+](/[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)\c2ccc(cc2-[#6])-[#7](-[#6]-[#6])-[#6]-c2cccc(c2)S([#8-])(=O)=O)cc1 |c:17,20|
Show InChI InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p-1
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n/an/a 1.52E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464472
PNG
(CHEMBL4285010)
Show SMILES OC1=C(C(=O)c2ccccc2C1=O)c1cccc(F)c1 |t:1|
Show InChI InChI=1S/C16H9FO3/c17-10-5-3-4-9(8-10)13-14(18)11-6-1-2-7-12(11)15(19)16(13)20/h1-8,20H
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n/an/a 3.35E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464470
PNG
(CHEMBL4290432)
Show SMILES OC1=C(C(=O)c2ccccc2C1=O)c1ccc(cc1)C#N |t:1|
Show InChI InChI=1S/C17H9NO3/c18-9-10-5-7-11(8-6-10)14-15(19)12-3-1-2-4-13(12)16(20)17(14)21/h1-8,21H
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n/an/a 4.58E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50049066
PNG
(2-Hydroxynaphthoquinone | CHEBI:44401 | Lawsone | ...)
Show SMILES OC1=CC(=O)c2ccccc2C1=O |t:1|
Show InChI InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H
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n/an/a 7.55E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464476
PNG
(CHEMBL4285438)
Show SMILES COc1ccc(cc1)C1=C(O)C(=O)c2ccccc2C1=O |c:9|
Show InChI InChI=1S/C17H12O4/c1-21-11-8-6-10(7-9-11)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,20H,1H3
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n/an/a 8.01E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM50464473
PNG
(CHEMBL1341602)
Show SMILES Cc1ccc(cc1)C1=C(O)C(=O)c2ccccc2C1=O |c:8|
Show InChI InChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,20H,1H3
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n/an/a 8.13E+4n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated...

Eur J Med Chem 143: 1361-1372 (2018)


Article DOI: 10.1016/j.ejmech.2017.10.033
BindingDB Entry DOI: 10.7270/Q2KS6V7K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%