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Patent code US10323000

Compile Data Set for Download or QSAR

Found 355 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
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398134
PNG
(4-chloro-1-(oxetan-3-yl)-N-(spiro[2.5]octan-5-ylme...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3CCCC4(CC4)C3)c12)C1COC1
Show InChI InChI=1S/C21H25ClN2O2/c22-17-4-1-5-18-19(17)16(11-24(18)15-12-26-13-15)20(25)23-10-14-3-2-6-21(9-14)7-8-21/h1,4-5,11,14-15H,2-3,6-10,12-13H2,(H,23,25)
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n/an/a 55n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398136
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC(C3CCCC3)c3ccccc3)c12)C1COC1
Show InChI InChI=1S/C25H27ClN2O2/c26-22-11-6-12-23-24(22)21(14-28(23)19-15-30-16-19)25(29)27-13-20(18-9-4-5-10-18)17-7-2-1-3-8-17/h1-3,6-8,11-12,14,18-20H,4-5,9-10,13,15-16H2,(H,27,29)
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n/an/a 300n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398141
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC[C@@H]3C[C@H]4C[C@@H]3C=C4)c12)C1COC1 |r,c:20|
Show InChI InChI=1S/C21H23ClN2O2/c22-18-2-1-3-19-20(18)17(10-24(19)16-11-26-12-16)21(25)23-7-6-15-9-13-4-5-14(15)8-13/h1-5,10,13-16H,6-9,11-12H2,(H,23,25)/t13-,14+,15-/m1/s1
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n/an/a<10n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398145
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES OC1(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCCC1
Show InChI InChI=1S/C18H21ClN2O3/c19-14-4-3-5-15-16(14)13(8-21(15)12-9-24-10-12)17(22)20-11-18(23)6-1-2-7-18/h3-5,8,12,23H,1-2,6-7,9-11H2,(H,20,22)
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n/an/a 750n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398154
PNG
(Preparations of 4-chloro-N-(((1S,3S)-1-hydroxy-3-m...)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1 |r|
Show InChI InChI=1S/C20H25ClN2O3/c1-13-4-3-7-20(25,8-13)12-22-19(24)15-9-23(14-10-26-11-14)17-6-2-5-16(21)18(15)17/h2,5-6,9,13-14,25H,3-4,7-8,10-12H2,1H3,(H,22,24)/t13-,20-/m0/s1
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398155
PNG
(4-chloro-N-((3,3-difluoro-5-(trifluoromethyl) cycl...)
Show SMILES FC(F)(F)C1CC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CC(F)(F)C1
Show InChI InChI=1S/C20H20ClF5N2O2/c21-15-2-1-3-16-17(15)14(8-28(16)13-9-30-10-13)18(29)27-7-11-4-12(20(24,25)26)6-19(22,23)5-11/h1-3,8,11-13H,4-7,9-10H2,(H,27,29)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398164
PNG
(4-chloro-N-(cyclohexylmethyl)-1-(tetrahydrofuran-3...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3CCCCC3)c12)C1CCOC1
Show InChI InChI=1S/C20H25ClN2O2/c21-17-7-4-8-18-19(17)16(12-23(18)15-9-10-25-13-15)20(24)22-11-14-5-2-1-3-6-14/h4,7-8,12,14-15H,1-3,5-6,9-11,13H2,(H,22,24)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398165
PNG
(4-Chloro-1-(tetrahydro-furan-3-yl)-1H-indole-3-car...)
Show SMILES CC(O)(CNC(=O)c1cn(C2CCOC2)c2cccc(Cl)c12)C1CCCC1
Show InChI InChI=1S/C21H27ClN2O3/c1-21(26,14-5-2-3-6-14)13-23-20(25)16-11-24(15-9-10-27-12-15)18-8-4-7-17(22)19(16)18/h4,7-8,11,14-15,26H,2-3,5-6,9-10,12-13H2,1H3,(H,23,25)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398169
PNG
(4-Chloro-1-(tetrahydro-furan-3-yl)-1H-indole-3-car...)
Show SMILES CC1CC(O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CCC1(F)F
Show InChI InChI=1S/C21H25ClF2N2O3/c1-13-9-20(28,6-7-21(13,23)24)12-25-19(27)15-10-26(14-5-8-29-11-14)17-4-2-3-16(22)18(15)17/h2-4,10,13-14,28H,5-9,11-12H2,1H3,(H,25,27)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398170
PNG
(4-Chloro-1-(tetrahydro-furan-3-yl)-1H-indole-3-car...)
Show SMILES CC1(C)CCCC(O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C22H29ClN2O3/c1-21(2)8-4-9-22(27,13-21)14-24-20(26)16-11-25(15-7-10-28-12-15)18-6-3-5-17(23)19(16)18/h3,5-6,11,15,27H,4,7-10,12-14H2,1-2H3,(H,24,26)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398176
PNG
(4-chloro-N-(((1R,3R)-1-hydroxy-3-methyl cyclohexyl...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)C1 |r|
Show InChI InChI=1S/C21H27ClN2O3/c1-14-4-3-8-21(26,10-14)13-23-20(25)16-11-24(15-7-9-27-12-15)18-6-2-5-17(22)19(16)18/h2,5-6,11,14-15,26H,3-4,7-10,12-13H2,1H3,(H,23,25)/t14-,15?,21-/m1/s1
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398178
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxy cyclohexyl) me...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C20H23ClF2N2O3/c21-15-2-1-3-16-17(15)14(11-25(16)10-13-4-9-28-13)18(26)24-12-19(27)5-7-20(22,23)8-6-19/h1-3,11,13,27H,4-10,12H2,(H,24,26)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398183
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(C3CCNC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)13-5-8-24-9-13)18(27)25-12-19(28)6-2-7-20(22,23)11-19/h1,3-4,10,13,24,28H,2,5-9,11-12H2,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398184
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pyr...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H32ClF2N3O3/c1-24(2,3)34-23(33)30-12-9-17(14-30)31-15-18(21-19(26)5-4-6-20(21)31)22(32)29-13-16-7-10-25(27,28)11-8-16/h4-6,15-17H,7-14H2,1-3H3,(H,29,32)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398184
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pyr...)
Show SMILES CC(C)(C)OC(=O)N1CCC(C1)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C25H32ClF2N3O3/c1-24(2,3)34-23(33)30-12-9-17(14-30)31-15-18(21-19(26)5-4-6-20(21)31)22(32)29-13-16-7-10-25(27,28)11-8-16/h4-6,15-17H,7-14H2,1-3H3,(H,29,32)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398185
PNG
((S)-1-(azetidin-2-ylmethyl)-4-chloro-N-((4,4-diflu...)
Show SMILES CC(C)(C)OC(=O)N1CC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C25H32ClF2N3O3/c1-24(2,3)34-23(33)31-12-9-17(31)14-30-15-18(21-19(26)5-4-6-20(21)30)22(32)29-13-16-7-10-25(27,28)11-8-16/h4-6,15-17H,7-14H2,1-3H3,(H,29,32)/t17-/m0/s1
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398188
PNG
(1-(azetidin-4-ylmethyl)-4-chloro-N-((3,3-difluoro-...)
Show SMILES OC1(CNC(=O)c2cn(CC3CNC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)9-13-7-24-8-13)18(27)25-12-19(28)5-2-6-20(22,23)11-19/h1,3-4,10,13,24,28H,2,5-9,11-12H2,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398195
PNG
((S)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@H]3CCCO3)c3cccc(Cl)c23)CC1 |r|
Show InChI InChI=1S/C21H25ClF2N2O2/c22-17-4-1-5-18-19(17)16(13-26(18)12-15-3-2-10-28-15)20(27)25-11-14-6-8-21(23,24)9-7-14/h1,4-5,13-15H,2-3,6-12H2,(H,25,27)/t15-/m1/s1
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398200
PNG
(4-chloro-N-((3-ethyl-1-hydroxycyclohexyl)methyl)-1...)
Show SMILES CCC1CCCC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C23H31ClN2O3/c1-2-16-6-4-10-23(28,12-16)15-25-22(27)18-14-26(13-17-7-5-11-29-17)20-9-3-8-19(24)21(18)20/h3,8-9,14,16-17,28H,2,4-7,10-13,15H2,1H3,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398201
PNG
(4-chloro-N-((3,3-difluoro-1-hydroxy-5-methylcycloh...)
Show SMILES CC1CC(F)(F)CC(O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C22H27ClF2N2O3/c1-14-8-21(29,12-22(24,25)9-14)13-26-20(28)16-11-27(10-15-4-3-7-30-15)18-6-2-5-17(23)19(16)18/h2,5-6,11,14-15,29H,3-4,7-10,12-13H2,1H3,(H,26,28)
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n/an/a 300n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398202
PNG
(4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-5-1-6-17-18(16)15(11-26(17)10-14-4-2-9-29-14)19(27)25-13-20(28)7-3-8-21(23,24)12-20/h1,5-6,11,14,28H,2-4,7-10,12-13H2,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398204
PNG
(4-chloro-N-((3,3-difluoro-5-(trifluoromethyl)cyclo...)
Show SMILES FC(F)(F)C1CC(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CC(F)(F)C1
Show InChI InChI=1S/C22H24ClF5N2O2/c23-17-4-1-5-18-19(17)16(12-30(18)11-15-3-2-6-32-15)20(31)29-10-13-7-14(22(26,27)28)9-21(24,25)8-13/h1,4-5,12-15H,2-3,6-11H2,(H,29,31)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398206
PNG
(Preparations of 4-chloro-N-(((1R,3R)-1-hydroxy-3-m...)
Show SMILES C[C@@H]1CCC[C@](O)(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)C1 |r|
Show InChI InChI=1S/C22H29ClN2O3/c1-15-5-3-9-22(27,11-15)14-24-21(26)17-13-25(12-16-6-4-10-28-16)19-8-2-7-18(23)20(17)19/h2,7-8,13,15-16,27H,3-6,9-12,14H2,1H3,(H,24,26)/t15-,16?,22-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398208
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCOC3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-3-1-4-17-18(16)15(10-26(17)9-14-5-8-29-11-14)19(27)25-13-20(28)6-2-7-21(23,24)12-20/h1,3-4,10,14,28H,2,5-9,11-13H2,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398212
PNG
(1-((1,4-dioxan-2-yl)methyl)-4-chloro-N-((4,4-diflu...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3COCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-17-2-1-3-18-19(17)16(12-26(18)11-15-13-28-8-9-29-15)20(27)25-10-14-4-6-21(23,24)7-5-14/h1-3,12,14-15H,4-11,13H2,(H,25,27)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398214
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((2-...)
Show SMILES CC1(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc23)CCN1
Show InChI InChI=1S/C21H26ClF2N3O/c1-20(9-10-26-20)13-27-12-15(18-16(22)3-2-4-17(18)27)19(28)25-11-14-5-7-21(23,24)8-6-14/h2-4,12,14,26H,5-11,13H2,1H3,(H,25,28)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398226
PNG
(Preparations of 4-chloro-N-((4,4-difluoro-1-hydrox...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27ClF2N2O3/c23-17-5-3-6-18-19(17)16(13-27(18)12-15-4-1-2-11-30-15)20(28)26-14-21(29)7-9-22(24,25)10-8-21/h3,5-6,13,15,29H,1-2,4,7-12,14H2,(H,26,28)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398227
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((te...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H27ClF2N2O2/c23-18-5-3-6-19-20(18)17(14-27(19)13-16-4-1-2-11-29-16)21(28)26-12-15-7-9-22(24,25)10-8-15/h3,5-6,14-16H,1-2,4,7-13H2,(H,26,28)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398235
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(pi...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCNCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-2-1-3-19-20(18)17(14-28(19)13-16-6-10-26-11-7-16)21(29)27-12-15-4-8-22(24,25)9-5-15/h1-3,14-16,26H,4-13H2,(H,27,29)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398240
PNG
((S)-4-chloro-1-((4,4-difluoro-1-methylpyrrolidin-2...)
Show SMILES CN1CC(F)(F)C[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C22H26ClF4N3O/c1-29-13-22(26,27)9-15(29)11-30-12-16(19-17(23)3-2-4-18(19)30)20(31)28-10-14-5-7-21(24,25)8-6-14/h2-4,12,14-15H,5-11,13H2,1H3,(H,28,31)/t15-/m0/s1
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398248
PNG
(4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl)met...)
Show SMILES OC1(CNC(=O)c2cn(CCN3CCCC3=O)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C22H26ClF2N3O3/c23-16-4-1-5-17-19(16)15(12-28(17)11-10-27-9-2-6-18(27)29)20(30)26-14-21(31)7-3-8-22(24,25)13-21/h1,4-5,12,31H,2-3,6-11,13-14H2,(H,26,30)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398250
PNG
(4-Chloro-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indol...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC(=O)N3CCOCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H26ClF2N3O3/c23-17-2-1-3-18-20(17)16(13-28(18)14-19(29)27-8-10-31-11-9-27)21(30)26-12-15-4-6-22(24,25)7-5-15/h1-3,13,15H,4-12,14H2,(H,26,30)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398250
PNG
(4-Chloro-1-(2-morpholin-4-yl-2-oxo-ethyl)-1H-indol...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC(=O)N3CCOCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H26ClF2N3O3/c23-17-2-1-3-18-20(17)16(13-28(18)14-19(29)27-8-10-31-11-9-27)21(30)26-12-15-4-6-22(24,25)7-5-15/h1-3,13,15H,4-12,14H2,(H,26,30)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398256
PNG
(4-chloro-1-((1-cyclopropylpyrrolidin-2-yl)methyl)-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCN3C3CC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C24H30ClF2N3O/c25-20-4-1-5-21-22(20)19(23(31)28-13-16-8-10-24(26,27)11-9-16)15-29(21)14-18-3-2-12-30(18)17-6-7-17/h1,4-5,15-18H,2-3,6-14H2,(H,28,31)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398259
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(1-...)
Show SMILES CC(C(=O)N(C)C)n1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H26ClF2N3O2/c1-13(20(29)26(2)3)27-12-15(18-16(22)5-4-6-17(18)27)19(28)25-11-14-7-9-21(23,24)10-8-14/h4-6,12-14H,7-11H2,1-3H3,(H,25,28)
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n/an/a<10n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398260
PNG
(4-Chloro-1-[(isopropyl-methyl-carbamoyl)-methyl]-1...)
Show SMILES CC(C)N(C)C(=O)Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C22H28ClF2N3O2/c1-14(2)27(3)19(29)13-28-12-16(20-17(23)5-4-6-18(20)28)21(30)26-11-15-7-9-22(24,25)10-8-15/h4-6,12,14-15H,7-11,13H2,1-3H3,(H,26,30)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398077
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(3,3...)
Show SMILES FC(F)(F)CCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H20ClF5N2O/c20-14-2-1-3-15-16(14)13(11-27(15)9-8-19(23,24)25)17(28)26-10-12-4-6-18(21,22)7-5-12/h1-3,11-12H,4-10H2,(H,26,28)
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n/an/a 55n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398083
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCCCC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H25ClN2O3/c1-25-11-10-22-12-14(17-15(20)6-5-7-16(17)22)18(23)21-13-19(24)8-3-2-4-9-19/h5-7,12,24H,2-4,8-11,13H2,1H3,(H,21,23)
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Philipps-University Marburg



Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398084
PNG
((S)-4-chloro-N-((3,3-difluoro-1-hydroxycyclohexyl)...)
Show SMILES COCCn1cc(C(=O)NC[C@]2(O)CCCC(F)(F)C2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)/t18-/m0/s1
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398087
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NCc2cccc3OCCOc23)c2c(Cl)cccc12
Show InChI InChI=1S/C21H21ClN2O4/c1-26-9-8-24-13-15(19-16(22)5-3-6-17(19)24)21(25)23-12-14-4-2-7-18-20(14)28-11-10-27-18/h2-7,13H,8-12H2,1H3,(H,23,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398089
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NCc2ccccc2F)c2c(Cl)cccc12
Show InChI InChI=1S/C19H18ClFN2O2/c1-25-10-9-23-12-14(18-15(20)6-4-8-17(18)23)19(24)22-11-13-5-2-3-7-16(13)21/h2-8,12H,9-11H2,1H3,(H,22,24)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398094
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NC2COc3ccccc3C2)c2c(Cl)cccc12
Show InChI InChI=1S/C21H21ClN2O3/c1-26-10-9-24-12-16(20-17(22)6-4-7-18(20)24)21(25)23-15-11-14-5-2-3-8-19(14)27-13-15/h2-8,12,15H,9-11,13H2,1H3,(H,23,25)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398098
PNG
(4-chloro-N-(2-(2-chlorophenyl)propyl)-1-(2-methoxy...)
Show SMILES COCCn1cc(C(=O)NCC(C)c2ccccc2Cl)c2c(Cl)cccc12
Show InChI InChI=1S/C21H22Cl2N2O2/c1-14(15-6-3-4-7-17(15)22)12-24-21(26)16-13-25(10-11-27-2)19-9-5-8-18(23)20(16)19/h3-9,13-14H,10-12H2,1-2H3,(H,24,26)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398101
PNG
(US10323000, Compound 36 | US10676433, Compound 36)
Show SMILES COCCn1cc(C(=O)NCCc2ccc(Cl)cc2Cl)c2c(Cl)cccc12
Show InChI InChI=1S/C20H19Cl3N2O2/c1-27-10-9-25-12-15(19-16(22)3-2-4-18(19)25)20(26)24-8-7-13-5-6-14(21)11-17(13)23/h2-6,11-12H,7-10H2,1H3,(H,24,26)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398102
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(3,3...)
Show SMILES COCCn1cc(C(=O)NCC2(O)CCCC(F)(F)C2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O3/c1-27-9-8-24-10-13(16-14(20)4-2-5-15(16)24)17(25)23-12-18(26)6-3-7-19(21,22)11-18/h2,4-5,10,26H,3,6-9,11-12H2,1H3,(H,23,25)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398110
PNG
(4-chloro-1-(oxetan-3-yl)-N-((4-(4-phenylpiperazin-...)
Show SMILES Clc1cccc2n(cc(C(=O)NCC3(CCOCC3)N3CCN(CC3)c3ccccc3)c12)C1COC1
Show InChI InChI=1S/C28H33ClN4O3/c29-24-7-4-8-25-26(24)23(17-33(25)22-18-36-19-22)27(34)30-20-28(9-15-35-16-10-28)32-13-11-31(12-14-32)21-5-2-1-3-6-21/h1-8,17,22H,9-16,18-20H2,(H,30,34)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398119
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES FC(F)(F)C1CCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CC1 |(6.53,3.69,;5.44,4.78,;5.84,6.27,;6.93,5.18,;3.95,4.38,;3.55,2.9,;2.07,2.5,;.98,3.59,;-.51,3.19,;-.91,1.7,;-2.4,1.3,;-3.49,2.39,;-2.8,-.19,;-1.89,-1.43,;-2.8,-2.68,;-2.4,-4.17,;-3.17,-5.5,;-1.83,-6.27,;-1.06,-4.94,;-4.26,-2.2,;-5.59,-2.97,;-6.93,-2.2,;-6.93,-.66,;-5.59,.11,;-5.59,1.65,;-4.26,-.66,;1.38,5.07,;2.86,5.47,)|
Show InChI InChI=1S/C20H22ClF3N2O2/c21-16-2-1-3-17-18(16)15(9-26(17)14-10-28-11-14)19(27)25-8-12-4-6-13(7-5-12)20(22,23)24/h1-3,9,12-14H,4-8,10-11H2,(H,25,27)
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Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398122
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES FC(F)(F)C1CCCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H22ClF3N2O2/c21-16-5-2-6-17-18(16)15(9-26(17)14-10-28-11-14)19(27)25-8-12-3-1-4-13(7-12)20(22,23)24/h2,5-6,9,12-14H,1,3-4,7-8,10-11H2,(H,25,27)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398122
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES FC(F)(F)C1CCCC(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C20H22ClF3N2O2/c21-16-5-2-6-17-18(16)15(9-26(17)14-10-28-11-14)19(27)25-8-12-3-1-4-13(7-12)20(22,23)24/h2,5-6,9,12-14H,1,3-4,7-8,10-11H2,(H,25,27)
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Assay Description
The activation of P2X7 by ATP leads to a fast transient activation of cells resulting in influx of Ca2+ followed by conversion of pro-IL-1β to a...

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398130
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES CC1(C)CCCC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)C1
Show InChI InChI=1S/C21H27ClN2O3/c1-20(2)7-4-8-21(26,12-20)13-23-19(25)15-9-24(14-10-27-11-14)17-6-3-5-16(22)18(15)17/h3,5-6,9,14,26H,4,7-8,10-13H2,1-2H3,(H,23,25)
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Philipps-University Marburg



Assay Description
Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor....

Bioorg Med Chem 16: 8574-86 (2008)


BindingDB Entry DOI: 10.7270/Q26M395S
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%