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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
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
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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n/an/a 55n/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))		BDBM398156
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C19H21ClF2N2O3/c20-14-2-1-3-15-16(14)13(8-24(15)12-9-27-10-12)17(25)23-11-18(26)4-6-19(21,22)7-5-18/h1-3,8,12,26H,4-7,9-11H2,(H,23,25)
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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
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398159
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(2-(...)
Show SMILES FC(F)OCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H21ClF4N2O2/c20-14-2-1-3-15-16(14)13(11-26(15)8-9-28-18(21)22)17(27)25-10-12-4-6-19(23,24)7-5-12/h1-3,11-12,18H,4-10H2,(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))		BDBM398160
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxy-3-methylcycloh...)
Show SMILES CC1CC(O)(CNC(=O)c2cn(C3CCCO3)c3cccc(Cl)c23)CCC1(F)F
Show InChI InChI=1S/C21H25ClF2N2O3/c1-13-10-20(28,7-8-21(13,23)24)12-25-19(27)14-11-26(17-6-3-9-29-17)16-5-2-4-15(22)18(14)16/h2,4-5,11,13,17,28H,3,6-10,12H2,1H3,(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))		BDBM398161
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(C3CCCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C20H23ClF2N2O3/c21-14-3-1-4-15-17(14)13(11-25(15)16-5-2-10-28-16)18(26)24-12-19(27)6-8-20(22,23)9-7-19/h1,3-4,11,16,27H,2,5-10,12H2,(H,24,26)
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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))		BDBM398163
PNG
(4-chloro-N-((1-hydroxy-3-(trifluoromethyl) cyclohe...)
Show SMILES OC1(CNC(=O)c2cn(C3CCOC3)c3cccc(Cl)c23)CCCC(C1)C(F)(F)F
Show InChI InChI=1S/C21H24ClF3N2O3/c22-16-4-1-5-17-18(16)15(10-27(17)14-6-8-30-11-14)19(28)26-12-20(29)7-2-3-13(9-20)21(23,24)25/h1,4-5,10,13-14,29H,2-3,6-9,11-12H2,(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))		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))		BDBM398179
PNG
(US10323000, Compound 116 | US10676433, Compound 11...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H23ClF2N2O2/c21-16-2-1-3-17-18(16)15(12-25(17)11-14-6-9-27-14)19(26)24-10-13-4-7-20(22,23)8-5-13/h1-3,12-14H,4-11H2,(H,24,26)
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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))		BDBM398179
PNG
(US10323000, Compound 116 | US10676433, Compound 11...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCO3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C20H23ClF2N2O2/c21-16-2-1-3-17-18(16)15(12-25(17)11-14-6-9-27-14)19(26)24-10-13-4-7-20(22,23)8-5-13/h1-3,12-14H,4-11H2,(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))		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))		BDBM398187
PNG
(1-(azetidin-2-ylmethyl)-4-chloro-N-((3,3-difluoro-...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCN3)c3cccc(Cl)c23)CCCC(F)(F)C1
Show InChI InChI=1S/C20H24ClF2N3O2/c21-15-3-1-4-16-17(15)14(10-26(16)9-13-5-8-24-13)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))		BDBM398189
PNG
((R)-4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(C[C@H]3CNC(=O)O3)c3cccc(Cl)c23)CC1 |r|
Show InChI InChI=1S/C20H22ClF2N3O3/c21-15-2-1-3-16-17(15)14(11-26(16)10-13-9-25-19(28)29-13)18(27)24-8-12-4-6-20(22,23)7-5-12/h1-3,11-13H,4-10H2,(H,24,27)(H,25,28)/t13-/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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398190
PNG
(4-chloro-1-((3, 3-difluorocyclobutyl)methyl)-N-((4...)
Show SMILES FC1(F)CC(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc23)C1
Show InChI InChI=1S/C21H23ClF4N2O/c22-16-2-1-3-17-18(16)15(12-28(17)11-14-8-21(25,26)9-14)19(29)27-10-13-4-6-20(23,24)7-5-13/h1-3,12-14H,4-11H2,(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))		BDBM398193
PNG
(4-chloro-N—(((S)-3,3-difluoro-1-hydroxycycloh...)
Show SMILES O[C@@]1(CNC(=O)c2cn(C[C@@H]3CCCO3)c3cccc(Cl)c23)CCCC(F)(F)C1 |r|
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)/t14-,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
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
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398203
PNG
(4-chloro-N-(((1S,3S)-1-hydroxy-3-methylcyclohexyl)...)
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-/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
Interleukin-1 beta


(Homo sapiens (Human))		BDBM398205
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxycyclohexyl)meth...)
Show SMILES OC1(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C21H25ClF2N2O3/c22-16-4-1-5-17-18(16)15(12-26(17)11-14-3-2-10-29-14)19(27)25-13-20(28)6-8-21(23,24)9-7-20/h1,4-5,12,14,28H,2-3,6-11,13H2,(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
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))		BDBM398207
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((te...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCO3)c3cccc(Cl)c23)CC1
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)
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n/an/a 55n/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))		BDBM398211
PNG
(4-chloro-1-(2-cyclopropoxyethyl)-N-((4,4-difluoroc...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CCOC3CC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C21H25ClF2N2O2/c22-17-2-1-3-18-19(17)16(13-26(18)10-11-28-15-4-5-15)20(27)25-12-14-6-8-21(23,24)9-7-14/h1-3,13-15H,4-12H2,(H,25,27)
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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
Interleukin-1 beta


(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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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))		BDBM398229
PNG
((S)-4-chloro-N-((4,4-difluoro-1-hydroxy cyclo hexy...)
Show SMILES CC(C)(C)OC(=O)N1CCC[C@H]1Cn1cc(C(=O)NCC2(O)CCC(F)(F)CC2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C26H34ClF2N3O4/c1-24(2,3)36-23(34)32-13-5-6-17(32)14-31-15-18(21-19(27)7-4-8-20(21)31)22(33)30-16-25(35)9-11-26(28,29)12-10-25/h4,7-8,15,17,35H,5-6,9-14,16H2,1-3H3,(H,30,33)/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))		BDBM398232
PNG
(Preparations of 4-chloro-N-((4, 4-difluorocyclohex...)
Show SMILES OC1(CNC(=O)c2cn(C3CC4(CNC4)C3)c3cccc(Cl)c23)CCC(F)(F)CC1
Show InChI InChI=1S/C22H26ClF2N3O2/c23-16-2-1-3-17-18(16)15(10-28(17)14-8-20(9-14)11-26-12-20)19(29)27-13-21(30)4-6-22(24,25)7-5-21/h1-3,10,14,26,30H,4-9,11-13H2,(H,27,29)
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n/an/a 750n/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))		BDBM398233
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-(pip...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-5-3-6-19-20(18)17(14-28(19)13-16-4-1-2-11-26-16)21(29)27-12-15-7-9-22(24,25)10-8-15/h3,5-6,14-16,26H,1-2,4,7-13H2,(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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398234
PNG
(4-chloro-N-((4, 4-difluorocyclohexyl)methyl)-1-(pi...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC3CCCNC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C22H28ClF2N3O/c23-18-4-1-5-19-20(18)17(14-28(19)13-16-3-2-10-26-11-16)21(29)27-12-15-6-8-22(24,25)9-7-15/h1,4-5,14-16,26H,2-3,6-13H2,(H,27,29)
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n/an/a 55n/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))		BDBM398237
PNG
((S)-4-chloro-N-((3, 3-difluoro-1-hydroxycyclohexyl...)
Show SMILES O[C@@]1(CNC(=O)c2cn(CCN3CCCC3)c3cccc(Cl)c23)CCCC(F)(F)C1 |r|
Show InChI InChI=1S/C22H28ClF2N3O2/c23-17-5-3-6-18-19(17)16(13-28(18)12-11-27-9-1-2-10-27)20(29)26-15-21(30)7-4-8-22(24,25)14-21/h3,5-6,13,30H,1-2,4,7-12,14-15H2,(H,26,29)/t21-/m0/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))		BDBM398241
PNG
((S)-1-((1-acetylazetidin-2-yl)methyl)-4-chloro-N-(...)
Show SMILES CC(=O)N1CC[C@H]1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C22H26ClF2N3O2/c1-14(29)28-10-7-16(28)12-27-13-17(20-18(23)3-2-4-19(20)27)21(30)26-11-15-5-8-22(24,25)9-6-15/h2-4,13,15-16H,5-12H2,1H3,(H,26,30)/t16-/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))		BDBM398243
PNG
(4-chloro-N-((4,4-difluorocyclohexyl)methyl)-1-((4-...)
Show SMILES CN1CCOC(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc23)C1
Show InChI InChI=1S/C22H28ClF2N3O2/c1-27-9-10-30-16(12-27)13-28-14-17(20-18(23)3-2-4-19(20)28)21(29)26-11-15-5-7-22(24,25)8-6-15/h2-4,14-16H,5-13H2,1H3,(H,26,29)
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n/an/a 55n/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))		BDBM398254
PNG
(4-Chloro-1-(2-oxo-2-piperidin-1-yl-ethyl)-1H-indol...)
Show SMILES FC1(F)CCC(CNC(=O)c2cn(CC(=O)N3CCCCC3)c3cccc(Cl)c23)CC1
Show InChI InChI=1S/C23H28ClF2N3O2/c24-18-5-4-6-19-21(18)17(14-29(19)15-20(30)28-11-2-1-3-12-28)22(31)27-13-16-7-9-23(25,26)10-8-16/h4-6,14,16H,1-3,7-13,15H2,(H,27,31)
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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))		BDBM398257
PNG
(N-((4,4-difluorocyclohexyl) methyl)-1-(2-hydroxyet...)
Show SMILES OCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(cccc12)C(F)(F)F
Show InChI InChI=1S/C19H21F5N2O2/c20-18(21)6-4-12(5-7-18)10-25-17(28)13-11-26(8-9-27)15-3-1-2-14(16(13)15)19(22,23)24/h1-3,11-12,27H,4-10H2,(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))		BDBM398257
PNG
(N-((4,4-difluorocyclohexyl) methyl)-1-(2-hydroxyet...)
Show SMILES OCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(cccc12)C(F)(F)F
Show InChI InChI=1S/C19H21F5N2O2/c20-18(21)6-4-12(5-7-18)10-25-17(28)13-11-26(8-9-27)15-3-1-2-14(16(13)15)19(22,23)24/h1-3,11-12,27H,4-10H2,(H,25,28)
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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
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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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))		BDBM398071
PNG
(US10323000, Compound 7 | US10676433, Compound 7)
Show SMILES C[C@H]1CCC[C@@](O)(CNC(=O)c2cn(CCC(F)F)c3cccc(Cl)c23)C1 |r|
Show InChI InChI=1S/C20H25ClF2N2O2/c1-13-4-3-8-20(27,10-13)12-24-19(26)14-11-25(9-7-17(22)23)16-6-2-5-15(21)18(14)16/h2,5-6,11,13,17,27H,3-4,7-10,12H2,1H3,(H,24,26)/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))		BDBM398075
PNG
(4-Chloro-1-(3,3-difluoro-propyl)-1H-indole-3-carbo...)
Show SMILES FC(F)CCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H21ClF4N2O/c20-14-2-1-3-15-17(14)13(11-26(15)9-6-16(21)22)18(27)25-10-12-4-7-19(23,24)8-5-12/h1-3,11-12,16H,4-10H2,(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))		BDBM398078
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NC[C@]2(O)CCC[C@H](C)C2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C20H27ClN2O3/c1-14-5-4-8-20(25,11-14)13-22-19(24)15-12-23(9-10-26-2)17-7-3-6-16(21)18(15)17/h3,6-7,12,14,25H,4-5,8-11,13H2,1-2H3,(H,22,24)/t14-,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))		BDBM398079
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NC[C@@]2(O)CCC[C@@H](C)C2)c2c(Cl)cccc12 |r|
Show InChI InChI=1S/C20H27ClN2O3/c1-14-5-4-8-20(25,11-14)13-22-19(24)15-12-23(9-10-26-2)17-7-3-6-16(21)18(15)17/h3,6-7,12,14,25H,4-5,8-11,13H2,1-2H3,(H,22,24)/t14-,20-/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))		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))		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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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))		BDBM398097
PNG
(4-chloro-N-(1-(2-chloro-3-(trifluoromethyl)phenyl)...)
Show SMILES COCCn1cc(C(=O)NC(CO)c2cccc(c2)C(F)(F)F)c2c(Cl)cccc12
Show InChI InChI=1S/C21H20ClF3N2O3/c1-30-9-8-27-11-15(19-16(22)6-3-7-18(19)27)20(29)26-17(12-28)13-4-2-5-14(10-13)21(23,24)25/h2-7,10-11,17,28H,8-9,12H2,1H3,(H,26,29)
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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))		BDBM398099
PNG
(4-Chloro-1-(2-methoxy-ethyl)-1H-indole-3-carboxyli...)
Show SMILES COCCn1cc(C(=O)NCCc2ccc(F)cc2Cl)c2c(Cl)cccc12
Show InChI InChI=1S/C20H19Cl2FN2O2/c1-27-10-9-25-12-15(19-16(21)3-2-4-18(19)25)20(26)24-8-7-13-5-6-14(23)11-17(13)22/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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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))		BDBM398103
PNG
(US10323000, Compound 38)
Show SMILES COCCn1cc(C(=O)N(C)CC2(CCOCC2)c2ccc(cc2)C(F)(F)F)c2c(Cl)cccc12
Show InChI InChI=1S/C26H28ClF3N2O3/c1-31(24(33)20-16-32(12-15-34-2)22-5-3-4-21(27)23(20)22)17-25(10-13-35-14-11-25)18-6-8-19(9-7-18)26(28,29)30/h3-9,16H,10-15,17H2,1-2H3
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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))		BDBM398106
PNG
(Preparations of 4-chloro-N-((4,4-difluorocyclohexy...)
Show SMILES COCCn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc12
Show InChI InChI=1S/C19H23ClF2N2O2/c1-26-10-9-24-12-14(17-15(20)3-2-4-16(17)24)18(25)23-11-13-5-7-19(21,22)8-6-13/h2-4,12-13H,5-11H2,1H3,(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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398107
PNG
(4-chloro-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-1-...)
Show SMILES FC(F)(F)C(NC(=O)c1cn(C2COC2)c2cccc(Cl)c12)C1CCCC1
Show InChI InChI=1S/C19H20ClF3N2O2/c20-14-6-3-7-15-16(14)13(8-25(15)12-9-27-10-12)18(26)24-17(19(21,22)23)11-4-1-2-5-11/h3,6-8,11-12,17H,1-2,4-5,9-10H2,(H,24,26)
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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))		BDBM398112
PNG
(4-chloro-N-((4,4-difluoro-1-hydroxy-3-methyl cyclo...)
Show SMILES CC1CC(O)(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCC1(F)F
Show InChI InChI=1S/C20H23ClF2N2O3/c1-12-7-19(27,5-6-20(12,22)23)11-24-18(26)14-8-25(13-9-28-10-13)16-4-2-3-15(21)17(14)16/h2-4,8,12-13,27H,5-7,9-11H2,1H3,(H,24,26)
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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))		BDBM398113
PNG
(4-chloro-N-((1-hydroxy-3-(trifluoromethyl) cyclohe...)
Show SMILES OC1(CNC(=O)c2cn(C3COC3)c3cccc(Cl)c23)CCCC(C1)C(F)(F)F
Show InChI InChI=1S/C20H22ClF3N2O3/c21-15-4-1-5-16-17(15)14(8-26(16)13-9-29-10-13)18(27)25-11-19(28)6-2-3-12(7-19)20(22,23)24/h1,4-5,8,12-13,28H,2-3,6-7,9-11H2,(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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM398121
PNG
(4-Chloro-1-oxetan-3-yl-1H-indole-3-carboxylic acid...)
Show SMILES Clc1cccc2n(cc(C(=O)NC3(CC3)C3CCCCC3)c12)C1COC1
Show InChI InChI=1S/C21H25ClN2O2/c22-17-7-4-8-18-19(17)16(11-24(18)15-12-26-13-15)20(25)23-21(9-10-21)14-5-2-1-3-6-14/h4,7-8,11,14-15H,1-3,5-6,9-10,12-13H2,(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%