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PubMed code 27096039

Compile data set for download or QSAR
Found 20 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))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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9.5n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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15n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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15n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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24n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173348
PNG
(US9096596, 66)
Show SMILES C[C@@H]1Cc2c(CN1C(=O)c1ccc(F)c(c1Cl)C(F)(F)F)nc(C)nc2-c1ccn[nH]1
Show InChI InChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
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50n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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58n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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59n/an/an/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]A-804598 from human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells after 1 hr by radioligand binding assay


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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n/an/a 4.5n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ fl...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173348
PNG
(US9096596, 66)
Show SMILES C[C@@H]1Cc2c(CN1C(=O)c1ccc(F)c(c1Cl)C(F)(F)F)nc(C)nc2-c1ccn[nH]1
Show InChI InChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173348
PNG
(US9096596, 66)
Show SMILES C[C@@H]1Cc2c(CN1C(=O)c1ccc(F)c(c1Cl)C(F)(F)F)nc(C)nc2-c1ccn[nH]1
Show InChI InChI=1S/C20H16ClF4N5O/c1-9-7-12-15(27-10(2)28-18(12)14-5-6-26-29-14)8-30(9)19(31)11-3-4-13(22)16(17(11)21)20(23,24)25/h3-6,9H,7-8H2,1-2H3,(H,26,29)/t9-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ fl...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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n/an/a 21n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ fl...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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n/an/a 28n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ fl...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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n/an/a 489n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173255
PNG
(US9096596, 7)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccn[nH]2)c1Cl
Show InChI InChI=1S/C17H13Cl2N5O/c18-12-3-1-2-11(15(12)19)17(25)24-7-5-10-14(8-24)20-9-21-16(10)13-4-6-22-23-13/h1-4,6,9H,5,7-8H2,(H,22,23)
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n/an/a 562n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against ATP-gated P2X7 receptor in LPS-stimulated human whole blood assessed as reduction in P2X7 agonist 2'(3')-O-(4-benzoylbenz...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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n/an/a 1.12E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against ATP-gated P2X7 receptor in LPS-stimulated human whole blood assessed as reduction in P2X7 agonist 2'(3')-O-(4-benzoylbenz...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM50173582
PNG
(CHEMBL3810255)
Show SMILES COc1cccc(C(=O)N2Cc3nc(C)nc(-c4ccn[nH]4)c3CC2C)c1F
Show InChI InChI=1S/C20H20FN5O2/c1-11-9-14-16(23-12(2)24-19(14)15-7-8-22-25-15)10-26(11)20(27)13-5-4-6-17(28-3)18(13)21/h4-8,11H,9-10H2,1-3H3,(H,22,25)
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n/an/a 1.16E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ fl...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM50173582
PNG
(CHEMBL3810255)
Show SMILES COc1cccc(C(=O)N2Cc3nc(C)nc(-c4ccn[nH]4)c3CC2C)c1F
Show InChI InChI=1S/C20H20FN5O2/c1-11-9-14-16(23-12(2)24-19(14)15-7-8-22-25-15)10-26(11)20(27)13-5-4-6-17(28-3)18(13)21/h4-8,11H,9-10H2,1-3H3,(H,22,25)
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n/an/a 1.46E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against ATP-gated P2X7 receptor in LPS-stimulated human whole blood assessed as reduction in P2X7 agonist 2'(3')-O-(4-benzoylbenz...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173271
PNG
(US9096596, 107 | US9096596, 23)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncnc3-n2nccn2)c1Cl
Show InChI InChI=1S/C16H12Cl2N6O/c17-12-3-1-2-11(14(12)18)16(25)23-7-4-10-13(8-23)19-9-20-15(10)24-21-5-6-22-24/h1-3,5-6,9H,4,7-8H2
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n/an/a 2.48E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
P2X purinoceptor 7 (P2X7)


(Rattus norvegicus (Rat))
BDBM173260
PNG
(US9096596, 12)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncnc3-c2ccccn2)c1Cl
Show InChI InChI=1S/C20H14ClF3N4O/c21-17-13(4-3-5-14(17)20(22,23)24)19(29)28-9-7-12-16(10-28)26-11-27-18(12)15-6-1-2-8-25-15/h1-6,8,11H,7,9-10H2
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UniChem

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PubMed
n/an/a 5.97E+3n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux...


ACS Med Chem Lett 7: 348-50 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00083
BindingDB Entry DOI: 10.7270/Q2CZ392F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%