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Compile Data Set for Download or QSAR

Found 130 hits with Last Name = 'lee' and Initial = 'wg'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
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n/an/a 0.680n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 reverse transcriptase p66/p51 Y181C mutant expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed ...

Bioorg Med Chem Lett 29: 2182-2188 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.047
BindingDB Entry DOI: 10.7270/Q2BR8WKQ
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50134209
PNG
(CHEMBL3342974)
Show SMILES O=c1ccn(CCOc2ccccc2Oc2cccn3cc(cc23)C#N)c(=O)[nH]1
Show InChI InChI=1S/C21H16N4O4/c22-13-15-12-16-17(6-3-8-25(16)14-15)29-19-5-2-1-4-18(19)28-11-10-24-9-7-20(26)23-21(24)27/h1-9,12,14H,10-11H2,(H,23,26,27)
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n/an/a 1.10n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay

ACS Med Chem Lett 6: 1075-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00254
BindingDB Entry DOI: 10.7270/Q2M0479N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386567
PNG
(CHEMBL2048437)
Show SMILES Clc1cncc(Cl)c1NNC(=O)C1C2CC3CC(C2)C(Br)C1C3 |TLB:22:21:16.15.14:18,20:19:16:14.13.18,20:19:16.15.14:18,THB:10:12:16.15.14:18,22:15:18:19.21.12,20:19:16.15.22:13.18.12,12:21:16:14.13.18,12:13:16:19.22.21|
Show InChI InChI=1S/C16H18BrCl2N3O/c17-14-9-2-7-1-8(4-9)13(10(14)3-7)16(23)22-21-15-11(18)5-20-6-12(15)19/h5-10,13-14H,1-4H2,(H,20,21)(H,22,23)
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n/an/a 1.30n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50134211
PNG
(CHEMBL1923492)
Show SMILES Fc1ccc(Oc2cc(F)cc(\C=C\C#N)c2)c(OCCn2ccc(=O)[nH]c2=O)c1
Show InChI InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
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n/an/a 2.70n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay

ACS Med Chem Lett 6: 1075-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00254
BindingDB Entry DOI: 10.7270/Q2M0479N
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50134210
PNG
(CHEMBL3342966)
Show SMILES Clc1cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)cc(\C=C\C#N)c1
Show InChI InChI=1S/C21H16ClN3O4/c22-16-12-15(4-3-8-23)13-17(14-16)29-19-6-2-1-5-18(19)28-11-10-25-9-7-20(26)24-21(25)27/h1-7,9,12-14H,10-11H2,(H,24,26,27)/b4-3+
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n/an/a 3.30n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay

ACS Med Chem Lett 6: 1075-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00254
BindingDB Entry DOI: 10.7270/Q2M0479N
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50501292
PNG
(CHEMBL3342978)
Show SMILES Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1
Show InChI InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
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n/an/a 4.5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 reverse transcriptase p66/p51 expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed by primer/tem...

Bioorg Med Chem Lett 29: 2182-2188 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.047
BindingDB Entry DOI: 10.7270/Q2BR8WKQ
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386567
PNG
(CHEMBL2048437)
Show SMILES Clc1cncc(Cl)c1NNC(=O)C1C2CC3CC(C2)C(Br)C1C3 |TLB:22:21:16.15.14:18,20:19:16:14.13.18,20:19:16.15.14:18,THB:10:12:16.15.14:18,22:15:18:19.21.12,20:19:16.15.22:13.18.12,12:21:16:14.13.18,12:13:16:19.22.21|
Show InChI InChI=1S/C16H18BrCl2N3O/c17-14-9-2-7-1-8(4-9)13(10(14)3-7)16(23)22-21-15-11(18)5-20-6-12(15)19/h5-10,13-14H,1-4H2,(H,20,21)(H,22,23)
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n/an/a 4.90n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50501292
PNG
(CHEMBL3342978)
Show SMILES Fc1ccc(Oc2cc(F)cn3cc(cc23)C#N)c(OCCn2ccc(=O)[nH]c2=O)c1
Show InChI InChI=1S/C21H14F2N4O4/c22-14-1-2-17(19(8-14)30-6-5-26-4-3-20(28)25-21(26)29)31-18-9-15(23)12-27-11-13(10-24)7-16(18)27/h1-4,7-9,11-12H,5-6H2,(H,25,28,29)
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n/an/a 5.5n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV1 reverse transcriptase p66/p51 Y181C mutant expressed in Escherichia coli BL21 (DE3) pLysS cells preincubated followed ...

Bioorg Med Chem Lett 29: 2182-2188 (2019)


Article DOI: 10.1016/j.bmcl.2019.06.047
BindingDB Entry DOI: 10.7270/Q2BR8WKQ
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386566
PNG
(CHEMBL2048438)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1c(Cl)cncc1Cl |TLB:12:9:4:2.7.1,7:1:4.5.8:10,0:1:4:8.9.10,THB:7:5:10:2.1.11,6:5:10:2.1.11,11:1:4:8.9.10,11:9:4:2.7.1|
Show InChI InChI=1S/C18H23Cl2N3O/c1-16-3-11-4-17(2,8-16)10-18(5-11,9-16)15(24)23-22-14-12(19)6-21-7-13(14)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,22)(H,23,24)
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n/an/a 9.20n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
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))		BDBM50386566
PNG
(CHEMBL2048438)
Show SMILES CC12CC3CC(C)(C1)CC(C3)(C2)C(=O)NNc1c(Cl)cncc1Cl |TLB:12:9:4:2.7.1,7:1:4.5.8:10,0:1:4:8.9.10,THB:7:5:10:2.1.11,6:5:10:2.1.11,11:1:4:8.9.10,11:9:4:2.7.1|
Show InChI InChI=1S/C18H23Cl2N3O/c1-16-3-11-4-17(2,8-16)10-18(5-11,9-16)15(24)23-22-14-12(19)6-21-7-13(14)20/h6-7,11H,3-5,8-10H2,1-2H3,(H,21,22)(H,23,24)
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n/an/a 13n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
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n/an/a 15n/an/an/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay

ACS Med Chem Lett 6: 1075-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00254
BindingDB Entry DOI: 10.7270/Q2M0479N
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386572
PNG
(CHEMBL2048286)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CC1CCCCCC1
Show InChI InChI=1S/C14H19Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-10-5-3-1-2-4-6-10/h8-10H,1-7H2,(H,17,19)(H,18,20)
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n/an/a 42n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386573
PNG
(CHEMBL2048285)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCC1CCCCC1
Show InChI InChI=1S/C14H19Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,17,19)(H,18,20)
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n/an/a 56n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386568
PNG
(CHEMBL2048436)
Show SMILES Clc1cncc(Cl)c1NNC(=O)C1C2CC3CC(C2)CC1C3 |TLB:10:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(.23,-.82,;1.57,-1.59,;1.57,-3.13,;2.9,-3.9,;4.24,-3.13,;4.23,-1.58,;5.56,-.8,;2.9,-.82,;2.89,.72,;4.22,1.5,;4.22,3.04,;2.88,3.8,;5.55,3.81,;6.95,3.33,;7.76,1.77,;7.86,3.33,;8.86,4.47,;7.99,5.85,;7.86,4.42,;6.56,6.37,;5.55,5.24,;6.37,3.85,)|
Show InChI InChI=1S/C16H19Cl2N3O/c17-12-6-19-7-13(18)15(12)20-21-16(22)14-10-2-8-1-9(4-10)5-11(14)3-8/h6-11,14H,1-5H2,(H,19,20)(H,21,22)
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n/an/a 77n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
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 120n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485810
PNG
(CHEMBL2164935)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccnc2ccccc12 |r|
Show InChI InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-18-22(3)50-43-30)36(48)41-29(19-23-8-10-25(37)11-9-23)34(46)40-26(12-14-31(38)44)13-15-32(45)49-20-24-16-17-39-28-7-5-4-6-27(24)28/h4-11,13,15-18,21,26,29,33H,12,14,19-20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b15-13+/t26-,29+,33+/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386568
PNG
(CHEMBL2048436)
Show SMILES Clc1cncc(Cl)c1NNC(=O)C1C2CC3CC(C2)CC1C3 |TLB:10:12:14:18.16.17,THB:16:15:12:18.17.19,16:17:14.15.21:12,19:17:14:21.20.12,19:20:14:18.16.17,(.23,-.82,;1.57,-1.59,;1.57,-3.13,;2.9,-3.9,;4.24,-3.13,;4.23,-1.58,;5.56,-.8,;2.9,-.82,;2.89,.72,;4.22,1.5,;4.22,3.04,;2.88,3.8,;5.55,3.81,;6.95,3.33,;7.76,1.77,;7.86,3.33,;8.86,4.47,;7.99,5.85,;7.86,4.42,;6.56,6.37,;5.55,5.24,;6.37,3.85,)|
Show InChI InChI=1S/C16H19Cl2N3O/c17-12-6-19-7-13(18)15(12)20-21-16(22)14-10-2-8-1-9(4-10)5-11(14)3-8/h6-11,14H,1-5H2,(H,19,20)(H,21,22)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386573
PNG
(CHEMBL2048285)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCC1CCCCC1
Show InChI InChI=1S/C14H19Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-6-10-4-2-1-3-5-10/h8-10H,1-7H2,(H,17,19)(H,18,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
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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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
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485817
PNG
(CHEMBL2164929)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cn2c(C)cccc2n1 |r|
Show InChI InChI=1S/C35H40FN7O7/c1-20(2)32(41-34(47)28-16-22(4)50-42-28)35(48)40-27(17-23-8-10-24(36)11-9-23)33(46)39-25(12-14-29(37)44)13-15-31(45)49-19-26-18-43-21(3)6-5-7-30(43)38-26/h5-11,13,15-16,18,20,25,27,32H,12,14,17,19H2,1-4H3,(H2,37,44)(H,39,46)(H,40,48)(H,41,47)/b15-13+/t25-,27+,32+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485807
PNG
(CHEMBL2164928)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cn2cccc(C)c2n1 |r|
Show InChI InChI=1S/C35H40FN7O7/c1-20(2)31(41-34(47)28-16-22(4)50-42-28)35(48)40-27(17-23-7-9-24(36)10-8-23)33(46)39-25(11-13-29(37)44)12-14-30(45)49-19-26-18-43-15-5-6-21(3)32(43)38-26/h5-10,12,14-16,18,20,25,27,31H,11,13,17,19H2,1-4H3,(H2,37,44)(H,39,46)(H,40,48)(H,41,47)/b14-12+/t25-,27+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
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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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
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485814
PNG
(CHEMBL2164927)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccc2[nH]ncc2c1 |r|
Show InChI InChI=1S/C34H38FN7O7/c1-19(2)31(40-33(46)28-14-20(3)49-42-28)34(47)39-27(16-21-4-7-24(35)8-5-21)32(45)38-25(9-12-29(36)43)10-13-30(44)48-18-22-6-11-26-23(15-22)17-37-41-26/h4-8,10-11,13-15,17,19,25,27,31H,9,12,16,18H2,1-3H3,(H2,36,43)(H,37,41)(H,38,45)(H,39,47)(H,40,46)/b13-10+/t25-,27+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386572
PNG
(CHEMBL2048286)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CC1CCCCCC1
Show InChI InChI=1S/C14H19Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-10-5-3-1-2-4-6-10/h8-10H,1-7H2,(H,17,19)(H,18,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))		BDBM50324675
PNG
(2,2-diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-n...)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NC(NC(=O)C(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)ccc1F
Show InChI InChI=1S/C23H18Cl3FN4O3S/c24-23(25,26)21(30-22(35)28-16-11-12-17(27)18(13-16)31(33)34)29-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,29,32)(H2,28,30,35)
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Korea Advanced Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ataxia telangiectasia-mutated

Nat Chem Biol 2: 369-74 (2006)


Article DOI: 10.1038/nchembio800
BindingDB Entry DOI: 10.7270/Q2Q52PTN
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))		BDBM50324675
PNG
(2,2-diphenyl-N-(2,2,2-trichloro-1-(3-(4-fluoro-3-n...)
Show SMILES [O-][N+](=O)c1cc(NC(=S)NC(NC(=O)C(c2ccccc2)c2ccccc2)C(Cl)(Cl)Cl)ccc1F
Show InChI InChI=1S/C23H18Cl3FN4O3S/c24-23(25,26)21(30-22(35)28-16-11-12-17(27)18(13-16)31(33)34)29-20(32)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,29,32)(H2,28,30,35)
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Korea Advanced Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Rad3-related (ATR) protein-mediated p53 phosphorylation

Nat Chem Biol 2: 369-74 (2006)


Article DOI: 10.1038/nchembio800
BindingDB Entry DOI: 10.7270/Q2Q52PTN
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386563
PNG
(CHEMBL2048441)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CC1CC2CCC1C2 |TLB:12:13:19:16.17|
Show InChI InChI=1S/C14H17Cl2N3O/c15-11-6-17-7-12(16)14(11)19-18-13(20)5-10-4-8-1-2-9(10)3-8/h6-10H,1-5H2,(H,17,19)(H,18,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485811
PNG
(CHEMBL2164932)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccc2cnccc2c1 |r|
Show InChI InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-16-22(3)50-43-30)36(48)41-29(18-23-5-8-27(37)9-6-23)34(46)40-28(10-12-31(38)44)11-13-32(45)49-20-24-4-7-26-19-39-15-14-25(26)17-24/h4-9,11,13-17,19,21,28-29,33H,10,12,18,20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b13-11+/t28-,29+,33+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485808
PNG
(CHEMBL2164937)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C34H38FN7O7/c1-19(2)31(41-33(46)27-16-20(3)49-42-27)34(47)40-26(17-21-8-10-22(35)11-9-21)32(45)37-23(12-14-28(36)43)13-15-30(44)48-18-29-38-24-6-4-5-7-25(24)39-29/h4-11,13,15-16,19,23,26,31H,12,14,17-18H2,1-3H3,(H2,36,43)(H,37,45)(H,38,39)(H,40,47)(H,41,46)/b15-13+/t23-,26+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485815
PNG
(CHEMBL2164933)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-16-22(3)50-43-30)36(48)41-29(18-23-8-10-26(37)11-9-23)34(46)40-27(12-14-31(38)44)13-15-32(45)49-20-24-17-25-6-4-5-7-28(25)39-19-24/h4-11,13,15-17,19,21,27,29,33H,12,14,18,20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b15-13+/t27-,29+,33+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485819
PNG
(CHEMBL2164934)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cccc2cnccc12 |r|
Show InChI InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-17-22(3)50-43-30)36(48)41-29(18-23-7-9-26(37)10-8-23)34(46)40-27(11-13-31(38)44)12-14-32(45)49-20-25-6-4-5-24-19-39-16-15-28(24)25/h4-10,12,14-17,19,21,27,29,33H,11,13,18,20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b14-12+/t27-,29+,33+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
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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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485809
PNG
(CHEMBL2164936)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1cccc2ncccc12 |r|
Show InChI InChI=1S/C36H39FN6O7/c1-21(2)33(42-35(47)30-18-22(3)50-43-30)36(48)41-29(19-23-9-11-25(37)12-10-23)34(46)40-26(13-15-31(38)44)14-16-32(45)49-20-24-6-4-8-28-27(24)7-5-17-39-28/h4-12,14,16-18,21,26,29,33H,13,15,19-20H2,1-3H3,(H2,38,44)(H,40,46)(H,41,48)(H,42,47)/b16-14+/t26-,29+,33+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386562
PNG
(CHEMBL2048279)
Show SMILES Clc1cncc(Cl)c1NNC(=O)C1Cc2ccccc12
Show InChI InChI=1S/C14H11Cl2N3O/c15-11-6-17-7-12(16)13(11)18-19-14(20)10-5-8-3-1-2-4-9(8)10/h1-4,6-7,10H,5H2,(H,17,18)(H,19,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386592
PNG
(CHEMBL2048251)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCc1ccccc1
Show InChI InChI=1S/C14H13Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,19)(H,18,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzAT...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386569
PNG
(CHEMBL2048435)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CC1C2CC3CC(C2)CC1C3 |TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(-10.48,.47,;-9.14,-.3,;-9.14,-1.85,;-7.81,-2.62,;-6.47,-1.85,;-6.48,-.3,;-5.15,.48,;-7.81,.47,;-7.82,2.01,;-6.49,2.78,;-6.49,4.32,;-7.83,5.09,;-5.16,5.1,;-3.82,4.33,;-3.81,2.84,;-5.01,1.57,;-3.51,1.99,;-2.11,1.42,;-1.09,2.7,;-2.49,2.35,;-1.08,4.23,;-2.48,4.81,;-3.52,3.57,)|
Show InChI InChI=1S/C17H21Cl2N3O/c18-14-7-20-8-15(19)17(14)22-21-16(23)6-13-11-2-9-1-10(4-11)5-12(13)3-9/h7-13H,1-6H2,(H,20,22)(H,21,23)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386570
PNG
(CHEMBL2048434)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCCC1CCCCC1
Show InChI InChI=1S/C15H21Cl2N3O/c16-12-9-18-10-13(17)15(12)20-19-14(21)8-4-7-11-5-2-1-3-6-11/h9-11H,1-8H2,(H,18,20)(H,19,21)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386578
PNG
(CHEMBL2048274)
Show SMILES Clc1cncc(Cl)c1NNC(=O)OCc1ccccc1
Show InChI InChI=1S/C13H11Cl2N3O2/c14-10-6-16-7-11(15)12(10)17-18-13(19)20-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)(H,18,19)
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n/an/a 370n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386574
PNG
(CHEMBL2048284)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCC1CCCC1
Show InChI InChI=1S/C13H17Cl2N3O/c14-10-7-16-8-11(15)13(10)18-17-12(19)6-5-9-3-1-2-4-9/h7-9H,1-6H2,(H,16,18)(H,17,19)
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n/an/a 380n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485820
PNG
(CHEMBL2165220)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccc2cn[nH]c2c1 |r|
Show InChI InChI=1S/C34H38FN7O7/c1-19(2)31(40-33(46)28-14-20(3)49-42-28)34(47)39-27(15-21-5-8-24(35)9-6-21)32(45)38-25(10-12-29(36)43)11-13-30(44)48-18-22-4-7-23-17-37-41-26(23)16-22/h4-9,11,13-14,16-17,19,25,27,31H,10,12,15,18H2,1-3H3,(H2,36,43)(H,37,41)(H,38,45)(H,39,47)(H,40,46)/b13-11+/t25-,27+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485812
PNG
(CHEMBL2164931)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccc2ccccc2c1 |r|
Show InChI InChI=1S/C37H40FN5O7/c1-22(2)34(42-36(47)31-18-23(3)50-43-31)37(48)41-30(20-24-9-12-28(38)13-10-24)35(46)40-29(14-16-32(39)44)15-17-33(45)49-21-25-8-11-26-6-4-5-7-27(26)19-25/h4-13,15,17-19,22,29-30,34H,14,16,20-21H2,1-3H3,(H2,39,44)(H,40,46)(H,41,48)(H,42,47)/b17-15+/t29-,30+,34+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485818
PNG
(CHEMBL2165219)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1ccc2nc[nH]c2c1 |r|
Show InChI InChI=1S/C34H38FN7O7/c1-19(2)31(41-33(46)28-14-20(3)49-42-28)34(47)40-27(15-21-4-7-23(35)8-5-21)32(45)39-24(9-12-29(36)43)10-13-30(44)48-17-22-6-11-25-26(16-22)38-18-37-25/h4-8,10-11,13-14,16,18-19,24,27,31H,9,12,15,17H2,1-3H3,(H2,36,43)(H,37,38)(H,39,45)(H,40,47)(H,41,46)/b13-10+/t24-,27+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386585
PNG
(CHEMBL2048265)
Show SMILES Clc1ccc(CC(=O)NNc2c(Cl)cncc2Cl)cc1
Show InChI InChI=1S/C13H10Cl3N3O/c14-9-3-1-8(2-4-9)5-12(20)18-19-13-10(15)6-17-7-11(13)16/h1-4,6-7H,5H2,(H,17,19)(H,18,20)
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n/an/a 620n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485816
PNG
(CHEMBL2165218)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1nc2cc(Cl)ccc2[nH]1 |r|
Show InChI InChI=1S/C34H37ClFN7O7/c1-18(2)31(42-33(47)27-14-19(3)50-43-27)34(48)41-26(15-20-4-7-22(36)8-5-20)32(46)38-23(9-12-28(37)44)10-13-30(45)49-17-29-39-24-11-6-21(35)16-25(24)40-29/h4-8,10-11,13-14,16,18,23,26,31H,9,12,15,17H2,1-3H3,(H2,37,44)(H,38,46)(H,39,40)(H,41,48)(H,42,47)/b13-10+/t23-,26+,31+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386592
PNG
(CHEMBL2048251)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCc1ccccc1
Show InChI InChI=1S/C14H13Cl2N3O/c15-11-8-17-9-12(16)14(11)19-18-13(20)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,19)(H,18,20)
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Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))		BDBM50485813
PNG
(CHEMBL2164930)
Show SMILES CC(C)[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](CCC(N)=O)\C=C\C(=O)OCc1nc(no1)-c1ccncc1 |r|
Show InChI InChI=1S/C34H37FN8O8/c1-19(2)30(41-33(47)26-16-20(3)50-42-26)34(48)39-25(17-21-4-6-23(35)7-5-21)32(46)38-24(8-10-27(36)44)9-11-29(45)49-18-28-40-31(43-51-28)22-12-14-37-15-13-22/h4-7,9,11-16,19,24-25,30H,8,10,17-18H2,1-3H3,(H2,36,44)(H,38,46)(H,39,48)(H,41,47)/b11-9+/t24-,25+,30+/m1/s1
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Gwangju Institute of School of Life Sciences

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 protease 3c using NMA-EALFQGPPVK-DNP as substrate incubated for 5 mins prior to substrate addition measured after 1 h...

Bioorg Med Chem Lett 22: 6952-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.120
BindingDB Entry DOI: 10.7270/Q2MS3WM3
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))		BDBM50386571
PNG
(CHEMBL2048433)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CC1CCCCC1
Show InChI InChI=1S/C13H17Cl2N3O/c14-10-7-16-8-11(15)13(10)18-17-12(19)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,16,18)(H,17,19)
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n/an/a 730n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM50386582
PNG
(CHEMBL2048270)
Show SMILES Clc1cncc(Cl)c1NNC(=O)CCCc1ccccc1
Show InChI InChI=1S/C15H15Cl2N3O/c16-12-9-18-10-13(17)15(12)20-19-14(21)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H,18,20)(H,19,21)
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n/an/a 770n/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced ethidium bromide uptake after 2 hrs by f...

J Med Chem 55: 3687-98 (2012)


Article DOI: 10.1021/jm2012326
BindingDB Entry DOI: 10.7270/Q21G0NB3
More data for this
Ligand-Target Pair
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