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PubMed code 19800793

Compile data set for download or QSAR
Found 15 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))		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 110n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302790
PNG
((R)-(4-(4-hydroxy-3-methylbenzyl)-8-oxo-2-phenethy...)
Show SMILES Cc1cc(O)ccc1CN1C[C@H](COC(=O)c2cn(C)c3ccccc23)NC(=O)c2nn(CCc3ccccc3)cc12 |r|
Show InChI InChI=1S/C33H33N5O4/c1-22-16-26(39)13-12-24(22)17-37-18-25(21-42-33(41)28-19-36(2)29-11-7-6-10-27(28)29)34-32(40)31-30(37)20-38(35-31)15-14-23-8-4-3-5-9-23/h3-13,16,19-20,25,39H,14-15,17-18,21H2,1-2H3,(H,34,40)/t25-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302787
PNG
((R)-(4-(4-chlorobenzyl)-8-oxo-2-phenethyl-2,4,5,6,...)
Show SMILES Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Cl)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc12 |r|
Show InChI InChI=1S/C32H30ClN5O3/c1-36-19-27(26-9-5-6-10-28(26)36)32(40)41-21-25-18-37(17-23-11-13-24(33)14-12-23)29-20-38(35-30(29)31(39)34-25)16-15-22-7-3-2-4-8-22/h2-14,19-20,25H,15-18,21H2,1H3,(H,34,39)/t25-/m1/s1
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n/an/a 250n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302782
PNG
((R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahy...)
Show SMILES Cn1cc(C(=O)OC[C@H]2CN(Cc3ccccc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc12 |r|
Show InChI InChI=1S/C32H31N5O3/c1-35-20-27(26-14-8-9-15-28(26)35)32(39)40-22-25-19-36(18-24-12-6-3-7-13-24)29-21-37(34-30(29)31(38)33-25)17-16-23-10-4-2-5-11-23/h2-15,20-21,25H,16-19,22H2,1H3,(H,33,38)/t25-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302789
PNG
((R)-(4-(4-methylbenzyl)-8-oxo-2-phenethyl-2,4,5,6,...)
Show SMILES Cc1ccc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc23)cc1 |r|
Show InChI InChI=1S/C33H33N5O3/c1-23-12-14-25(15-13-23)18-37-19-26(22-41-33(40)28-20-36(2)29-11-7-6-10-27(28)29)34-32(39)31-30(37)21-38(35-31)17-16-24-8-4-3-5-9-24/h3-15,20-21,26H,16-19,22H2,1-2H3,(H,34,39)/t26-/m1/s1
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n/an/a 520n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302786
PNG
((R)-(4-(4-hydroxy-3-methylbenzyl)-8-oxo-2-phenethy...)
Show SMILES Cc1cc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc23)ccc1O |r|
Show InChI InChI=1S/C33H31N5O4/c1-22-16-24(10-11-30(22)39)18-37-19-26(21-42-33(41)28-9-5-8-25-17-34-14-12-27(25)28)35-32(40)31-29(37)20-38(36-31)15-13-23-6-3-2-4-7-23/h2-12,14,16-17,20,26,39H,13,15,18-19,21H2,1H3,(H,35,40)/t26-/m1/s1
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n/an/a 740n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302781
PNG
((R)-(8-oxo-2-phenethyl-2,4,5,6,7,8-hexahydropyrazo...)
Show SMILES O=C(OC[C@H]1CNc2cn(CCc3ccccc3)nc2C(=O)N1)c1cccc2cnccc12 |r|
Show InChI InChI=1S/C25H23N5O3/c31-24-23-22(15-30(29-23)12-10-17-5-2-1-3-6-17)27-14-19(28-24)16-33-25(32)21-8-4-7-18-13-26-11-9-20(18)21/h1-9,11,13,15,19,27H,10,12,14,16H2,(H,28,31)/t19-/m1/s1
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n/an/a 790n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302788
PNG
((R)-(4-(4-bromobenzyl)-8-oxo-2-phenethyl-2,4,5,6,7...)
Show SMILES Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(Br)cc3)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc12 |r|
Show InChI InChI=1S/C32H30BrN5O3/c1-36-19-27(26-9-5-6-10-28(26)36)32(40)41-21-25-18-37(17-23-11-13-24(33)14-12-23)29-20-38(35-30(29)31(39)34-25)16-15-22-7-3-2-4-8-22/h2-14,19-20,25H,15-18,21H2,1H3,(H,34,39)/t25-/m1/s1
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n/an/a 850n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302792
PNG
((R)-(4-((1-methyl-1H-indol-3-yl)methyl)-8-oxo-2-ph...)
Show SMILES Cn1cc(CN2C[C@H](COC(=O)c3cn(C)c4ccccc34)NC(=O)c3nn(CCc4ccccc4)cc23)c2ccccc12 |r|
Show InChI InChI=1S/C35H34N6O3/c1-38-18-25(27-12-6-8-14-30(27)38)19-40-20-26(23-44-35(43)29-21-39(2)31-15-9-7-13-28(29)31)36-34(42)33-32(40)22-41(37-33)17-16-24-10-4-3-5-11-24/h3-15,18,21-22,26H,16-17,19-20,23H2,1-2H3,(H,36,42)/t26-/m1/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302785
PNG
((R)-(4-(4-methylbenzyl)-8-oxo-2-phenethyl-2,4,5,6,...)
Show SMILES Cc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc23)cc1 |r|
Show InChI InChI=1S/C33H31N5O3/c1-23-10-12-25(13-11-23)19-37-20-27(22-41-33(40)29-9-5-8-26-18-34-16-14-28(26)29)35-32(39)31-30(37)21-38(36-31)17-15-24-6-3-2-4-7-24/h2-14,16,18,21,27H,15,17,19-20,22H2,1H3,(H,35,39)/t27-/m1/s1
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n/an/a 1.18E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302784
PNG
((R)-(4-(4-fluorobenzyl)-8-oxo-2-phenethyl-2,4,5,6,...)
Show SMILES Fc1ccc(CN2C[C@H](COC(=O)c3cccc4cnccc34)NC(=O)c3nn(CCc4ccccc4)cc23)cc1 |r|
Show InChI InChI=1S/C32H28FN5O3/c33-25-11-9-23(10-12-25)18-37-19-26(21-41-32(40)28-8-4-7-24-17-34-15-13-27(24)28)35-31(39)30-29(37)20-38(36-30)16-14-22-5-2-1-3-6-22/h1-13,15,17,20,26H,14,16,18-19,21H2,(H,35,39)/t26-/m1/s1
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n/an/a 1.28E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302791
PNG
((R)-(4-(4-nitrobenzyl)-8-oxo-2-phenethyl-2,4,5,6,7...)
Show SMILES Cn1cc(C(=O)OC[C@H]2CN(Cc3ccc(cc3)[N+]([O-])=O)c3cn(CCc4ccccc4)nc3C(=O)N2)c2ccccc12 |r|
Show InChI InChI=1S/C32H30N6O5/c1-35-19-27(26-9-5-6-10-28(26)35)32(40)43-21-24-18-36(17-23-11-13-25(14-12-23)38(41)42)29-20-37(34-30(29)31(39)33-24)16-15-22-7-3-2-4-8-22/h2-14,19-20,24H,15-18,21H2,1H3,(H,33,39)/t24-/m1/s1
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n/an/a 1.42E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302783
PNG
((R)-(4-benzyl-8-oxo-2-phenethyl-2,4,5,6,7,8-hexahy...)
Show SMILES O=C(OC[C@H]1CN(Cc2ccccc2)c2cn(CCc3ccccc3)nc2C(=O)N1)c1cccc2cnccc12 |r|
Show InChI InChI=1S/C32H29N5O3/c38-31-30-29(21-37(35-30)17-15-23-8-3-1-4-9-23)36(19-24-10-5-2-6-11-24)20-26(34-31)22-40-32(39)28-13-7-12-25-18-33-16-14-27(25)28/h1-14,16,18,21,26H,15,17,19-20,22H2,(H,34,38)/t26-/m1/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302779
PNG
((R)-tert-butyl 4-(2-(6-benzyl-4-(cyclopropanecarbo...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CCn2cc3N(C[C@@H](Cc4ccccc4)NC(=O)c3n2)C(=O)C2CC2)CC1 |r|
Show InChI InChI=1S/C29H39N5O4/c1-29(2,3)38-28(37)32-14-11-20(12-15-32)13-16-33-19-24-25(31-33)26(35)30-23(17-21-7-5-4-6-8-21)18-34(24)27(36)22-9-10-22/h4-8,19-20,22-23H,9-18H2,1-3H3,(H,30,35)/t23-/m1/s1
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n/an/a 4.31E+3n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50302780
PNG
((S)-tert-butyl 4-(2-(6-benzyl-4-(cyclopropanecarbo...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CCn2cc3N(C[C@H](Cc4ccccc4)NC(=O)c3n2)C(=O)C2CC2)CC1 |r|
Show InChI InChI=1S/C29H39N5O4/c1-29(2,3)38-28(37)32-14-11-20(12-15-32)13-16-33-19-24-25(31-33)26(35)30-23(17-21-7-5-4-6-8-21)18-34(24)27(36)22-9-10-22/h4-8,19-20,22-23H,9-18H2,1-3H3,(H,30,35)/t23-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Institute of Science& Technology

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation at 10 ...

Bioorg Med Chem Lett 19: 6053-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.053
BindingDB Entry DOI: 10.7270/Q2XS5VF0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%