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PubMed code 26123174

Compile data set for download or QSAR
Found 9 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))		BDBM152604
PNG
(1-[4-(2,6-dimethylphenyl)but-1-en-2-yl]-3,5-dimeth...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=C)NNc1c(Cl)cncc1Cl |TLB:7:1:8.5.4:10,THB:2:1:8:4.3.10,2:3:8:11.1.7,7:5:10:11.1.2,0:1:8.5.4:10,0:1:8:4.3.10|
Show InChI InChI=1S/C19H25Cl2N3/c1-12(23-24-16-14(20)7-22-8-15(16)21)19-6-13-4-17(2,10-19)9-18(3,5-13)11-19/h7-8,13,23H,1,4-6,9-11H2,2-3H3,(H,22,24)
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n/an/a 13n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50087267
PNG
((1-(N,O-bis(1,5-isoquinolinesulfonyl)-N-methyl-L-t...)
Show SMILES CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2cnccc12 |r|
Show InChI InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1
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n/an/a 158n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152611
PNG
(N'-(2-Chloro-7H-purin-6-yl)-3,5-dimethyladaman...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1nc(Cl)nc2nc[nH]c12 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
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n/an/a 176n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152605
PNG
(3,5-Dimethyl-N'-(quinolin-4-yl)adamantane-1-ca...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1ccnc2ccccc12 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
Show InChI InChI=1S/C22H27N3O/c1-20-9-15-10-21(2,12-20)14-22(11-15,13-20)19(26)25-24-18-7-8-23-17-6-4-3-5-16(17)18/h3-8,15H,9-14H2,1-2H3,(H,23,24)(H,25,26)
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n/an/a 726n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152608
PNG
(N'-(8-Chloroquinoline-4-yl)-3,5-dimethyladaman...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1ccnc2c(Cl)cccc12 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
Show InChI InChI=1S/C22H26ClN3O/c1-20-8-14-9-21(2,11-20)13-22(10-14,12-20)19(27)26-25-17-6-7-24-18-15(17)4-3-5-16(18)23/h3-7,14H,8-13H2,1-2H3,(H,24,25)(H,26,27)
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n/an/a 1.10E+3n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152610
PNG
(3,5-Dimethyl-N'-(7H-purin-6-yl)adamantane-1-ca...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1ncnc2nc[nH]c12 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
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n/an/a 2.88E+3n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152607
PNG
(3,5-Dimethyl-N'-(quinolin-2-yl)adamantane-1-ca...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1ccc2ccccc2n1 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
Show InChI InChI=1S/C22H27N3O/c1-20-9-15-10-21(2,12-20)14-22(11-15,13-20)19(26)25-24-18-8-7-16-5-3-4-6-17(16)23-18/h3-8,15H,9-14H2,1-2H3,(H,23,24)(H,25,26)
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n/an/a 2.90E+3n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152606
PNG
(3,5-Dimethyl-N'-(quinolin-3-yl)adamantane-1-ca...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1cnc2ccccc2c1 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
Show InChI InChI=1S/C22H27N3O/c1-20-8-15-9-21(2,12-20)14-22(10-15,13-20)19(26)25-24-17-7-16-5-3-4-6-18(16)23-11-17/h3-7,11,15,24H,8-10,12-14H2,1-2H3,(H,25,26)
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n/an/a 3.70E+3n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM152609
PNG
(3,5-Dimethyl-N'-(quinazolin-4-yl)adamantane-1-...)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1ncnc2ccccc12 |TLB:7:1:10:8.4.5,THB:0:1:10:8.4.5,2:1:8:10.3.4,2:3:8:11.1.7,7:5:10:11.1.2|
Show InChI InChI=1S/C21H26N4O/c1-19-7-14-8-20(2,10-19)12-21(9-14,11-19)18(26)25-24-17-15-5-3-4-6-16(15)22-13-23-17/h3-6,13-14H,7-12H2,1-2H3,(H,25,26)(H,22,23,24)
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n/an/a 5.50E+3n/an/an/an/a7.4n/a



Gwangju Institute of Science and Technology



Assay Description
hP2X7-expressing HEK 293 cells were re-suspended at 2.5 × 10^6 cells/mL in assay buffer composed of 10 mM HEPES, 5 mM N-methyl-D-glutamine, 5.6 mM KC...

Bioorg Chem 61: 58-65 (2015)


Article DOI: 10.1016/j.bioorg.2015.06.003
BindingDB Entry DOI: 10.7270/Q2833QRT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%