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Compile Data Set for Download or QSAR

Found 157 hits of ki data for polymerid = 50001251   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM89440
PNG
(4-(4-chlorophenyl)butyl-diethyl-heptyl-ammonium;to...)
Show SMILES CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
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0.400n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM97255
PNG
(2-(1-bromanylnaphthalen-2-yl)oxy-N-pyridin-3-yl-et...)
Show SMILES Brc1c(OCC(=O)Nc2cccnc2)ccc2ccccc12
Show InChI InChI=1S/C17H13BrN2O2/c18-17-14-6-2-1-4-12(14)7-8-15(17)22-11-16(21)20-13-5-3-9-19-10-13/h1-10H,11H2,(H,20,21)
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4.80n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Binding affinity to Kv11.1 channel (unknown origin)


Eur J Med Chem 106: 50-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.10.032
BindingDB Entry DOI: 10.7270/Q25X2CZB
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50095760
PNG
(CHEMBL3093959)
Show SMILES CCCCCCCN(CC)CCCCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H32ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-11,16-17H2,1-2H3
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8.30n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494716
PNG
(CHEMBL3093986)
Show SMILES CCCCCCCN(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C19H30ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h8,10,12-15H,3-7,9,11,16-17H2,1-2H3/b10-8+
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9.5n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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11n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis


ACS Med Chem Lett 7: 245-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00360
BindingDB Entry DOI: 10.7270/Q25Q4Z0H
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50169085
PNG
(CHEMBL3805898)
Show SMILES [O-][N+](=O)c1ccc(NCCCCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)c2nonc12
Show InChI InChI=1S/C29H31FN8O3/c30-21-9-7-20(8-10-21)19-37-25-6-2-1-5-23(25)33-29(37)32-22-13-17-36(18-14-22)16-4-3-15-31-24-11-12-26(38(39)40)28-27(24)34-41-35-28/h1-2,5-12,22,31H,3-4,13-19H2,(H,32,33)
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12n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis


ACS Med Chem Lett 7: 245-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00360
BindingDB Entry DOI: 10.7270/Q25Q4Z0H
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50264278
PNG
(CHEMBL4064803)
Show SMILES COc1ccc2cccnc2c1N1CCCN(Cc2csc(n2)-c2ccccc2)CC1
Show InChI InChI=1S/C25H26N4OS/c1-30-22-11-10-19-9-5-12-26-23(19)24(22)29-14-6-13-28(15-16-29)17-21-18-31-25(27-21)20-7-3-2-4-8-20/h2-5,7-12,18H,6,13-17H2,1H3
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<13n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG by membrane-competitive-binding assay


J Med Chem 61: 3685-3696 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00190
BindingDB Entry DOI: 10.7270/Q2KD21C4
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50028854
PNG
(CHEMBL3342693)
Show SMILES CC(C)C(=O)NCc1cnc(C(F)F)c(c1)C(=O)Nc1nc(C)c([nH]1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
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41n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 194-205 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01249
BindingDB Entry DOI: 10.7270/Q2474CQR
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50169084
PNG
(CHEMBL3805335)
Show SMILES CC(=O)Nc1ccc2C(=O)N(CCCCN3CCC(CC3)Nc3nc4ccccc4n3Cc3ccc(F)cc3)C(=O)c3cccc1c23
Show InChI InChI=1S/C37H37FN6O3/c1-24(45)39-31-16-15-30-34-28(31)7-6-8-29(34)35(46)43(36(30)47)20-5-4-19-42-21-17-27(18-22-42)40-37-41-32-9-2-3-10-33(32)44(37)23-25-11-13-26(38)14-12-25/h2-3,6-16,27H,4-5,17-23H2,1H3,(H,39,45)(H,40,41)
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91n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis


ACS Med Chem Lett 7: 245-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00360
BindingDB Entry DOI: 10.7270/Q25Q4Z0H
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50535225
PNG
(CHEMBL4516622)
Show SMILES C[C@@H]1CCCN1[C@H]1C[C@@H](C1)c1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C22H24N2/c1-16-3-2-12-24(16)22-13-21(14-22)20-10-8-19(9-11-20)18-6-4-17(15-23)5-7-18/h4-11,16,21-22H,2-3,12-14H2,1H3/t16-,21-,22-/m1/s1
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107n/an/an/an/an/an/an/an/a



Jagiellonian University Medical College

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from human ERG human


Bioorg Med Chem 25: 5341-5354 (2017)


Article DOI: 10.1016/j.bmc.2017.07.058
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494719
PNG
(CHEMBL3093976)
Show SMILES CCCCCCCN(CC)CC#CCCc1ccc(Cl)cc1
Show InChI InChI=1S/C20H30ClN/c1-3-5-6-7-10-17-22(4-2)18-11-8-9-12-19-13-15-20(21)16-14-19/h13-16H,3-7,9-10,12,17-18H2,1-2H3
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148n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50253157
PNG
((+)-(2R)-2-(2-(((R)-p-chloro-alpha-methyl-alpha-ph...)
Show SMILES CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
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158n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494720
PNG
(CHEMBL3093969)
Show SMILES CCCCCCCN(CC)CC#CCc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClN/c1-3-5-6-7-9-16-21(4-2)17-10-8-11-18-12-14-19(20)15-13-18/h12-15H,3-7,9,11,16-17H2,1-2H3
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167n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50169086
PNG
(CHEMBL3804918)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NCCCCN3CCC(CC3)Nc3nc4ccccc4n3Cc3ccc(F)cc3)c(=O)oc2c1
Show InChI InChI=1S/C37H43FN6O3/c1-3-43(4-2)30-16-13-27-23-31(36(46)47-34(27)24-30)35(45)39-19-7-8-20-42-21-17-29(18-22-42)40-37-41-32-9-5-6-10-33(32)44(37)25-26-11-14-28(38)15-12-26/h5-6,9-16,23-24,29H,3-4,7-8,17-22,25H2,1-2H3,(H,39,45)(H,40,41)
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217n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cell membranes incubated for 2 hrs by scintillation counting analysis


ACS Med Chem Lett 7: 245-9 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00360
BindingDB Entry DOI: 10.7270/Q25Q4Z0H
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50534741
PNG
(CHEMBL122425)
Show SMILES CN1[C@H](CCc2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1
Show InChI InChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,20-21H,8,13-17H2,1H3/t20-,21+/m0/s1
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238n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis


Bioorg Med Chem Lett 26: 4441-4445 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.001
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523582
PNG
(CHEMBL4447657)
Show SMILES CN1CCN(CC1)c1ccc(cn1)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C24H22F3N5/c1-31-10-12-32(13-11-31)22-9-6-18(15-28-22)16-2-4-17(5-3-16)23-29-20-8-7-19(24(25,26)27)14-21(20)30-23/h2-9,14-15H,10-13H2,1H3,(H,29,30)
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426n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494731
PNG
(CHEMBL3093982)
Show SMILES CCCCCCCN(CC)CC#CCOc1ccc(Cl)cc1
Show InChI InChI=1S/C19H28ClNO/c1-3-5-6-7-8-15-21(4-2)16-9-10-17-22-19-13-11-18(20)12-14-19/h11-14H,3-8,15-17H2,1-2H3
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478n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM291573
PNG
(N-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(Nc2cccc(NC(=O)C=C)c2)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H21N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-16H,1H2,(H,29,31)(H3,26,27,28,30)
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530n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis


J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523610
PNG
(CHEMBL4472207)
Show SMILES FC(F)(F)c1ccc2[nH]c(nc2c1)-c1ccc(cc1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C21H12F3N3/c22-21(23,24)17-9-10-18-19(11-17)27-20(26-18)16-7-5-15(6-8-16)14-3-1-13(12-25)2-4-14/h1-11H,(H,26,27)
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616n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM291413
PNG
(1-(6-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC2CC3(C2)CN(C3)C(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-21(31)30-14-25(15-30)12-18(13-25)29-24-22(23(26)27-16-28-24)17-8-10-20(11-9-17)32-19-6-4-3-5-7-19/h2-11,16,18H,1,12-15H2,(H3,26,27,28,29)
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780n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis


J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523611
PNG
(CHEMBL4453601)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C25H23F3N4/c1-31-12-14-32(15-13-31)21-9-6-18(7-10-21)17-2-4-19(5-3-17)24-29-22-11-8-20(25(26,27)28)16-23(22)30-24/h2-11,16H,12-15H2,1H3,(H,29,30)
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820n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409375
PNG
(2-[[6-(4-Fluoro-3-methyl-phenyl)pyrrolo[3,2-b]pyri...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(Cc3ncco3)c2c1
Show InChI InChI=1S/C18H14FN3O/c1-12-8-13(2-3-15(12)19)14-9-17-16(21-10-14)4-6-22(17)11-18-20-5-7-23-18/h2-10H,11H2,1H3
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900n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50048866
PNG
(1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-na...)
Show SMILES COc1cccc2C(CCCN3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50068442
PNG
(1,4-Bis-[2-(2-methoxy-phenyl)-ethyl]-piperazine | ...)
Show SMILES COc1ccccc1CCN1CCN(CCc2ccccc2OC)CC1
Show InChI InChI=1S/C22H30N2O2/c1-25-21-9-5-3-7-19(21)11-13-23-15-17-24(18-16-23)14-12-20-8-4-6-10-22(20)26-2/h3-10H,11-18H2,1-2H3
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1.02E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis


Bioorg Med Chem Lett 26: 4441-4445 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.001
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50534746
PNG
(CHEMBL4442303)
Show SMILES Cl.Cl.Clc1ccccc1CCN1CCN(CCc2ccccc2Cl)CC1
Show InChI InChI=1S/C20H24Cl2N2.2ClH/c21-19-7-3-1-5-17(19)9-11-23-13-15-24(16-14-23)12-10-18-6-2-4-8-20(18)22;;/h1-8H,9-16H2;2*1H
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1.08E+3n/an/an/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of [3H]dofetilide binding to human ERG expressed in HEK293 cell membranes after 60 mins by liquid scintillation spectrometric analysis


Bioorg Med Chem Lett 26: 4441-4445 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.001
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50451447
PNG
(CHEMBL4217988)
Show SMILES FC(F)(F)c1cccc(c1)-c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1ccnc(CNCCC2CCNCC2)c1
Show InChI InChI=1S/C35H32F3N7O3S2/c36-35(37,38)28-3-1-2-24(16-28)25-4-6-33(48-32-7-5-30(18-27(32)20-39)50(46,47)45-34-43-22-44-49-34)31(19-25)26-11-15-42-29(17-26)21-41-14-10-23-8-12-40-13-9-23/h1-7,11,15-19,22-23,40-41H,8-10,12-14,21H2,(H,43,44,45)
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1.09E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]Dofetilide from recombinant human ERG after 60 mins by scintillation counting method


Bioorg Med Chem Lett 27: 4805-4811 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.056
BindingDB Entry DOI: 10.7270/Q25Q4ZN1
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50357312
PNG
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C
Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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1.10E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409271
PNG
(1-(Cyclobutylmethyl)-6-(4-fluoro-3-methyl-phenyl)p...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC3CCC3)c2c1
Show InChI InChI=1S/C19H19FN2/c1-13-9-15(5-6-17(13)20)16-10-19-18(21-11-16)7-8-22(19)12-14-3-2-4-14/h5-11,14H,2-4,12H2,1H3
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1.10E+3n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50507312
PNG
(CHEMBL4525277)
Show SMILES Cc1ccc2c(noc2c1)N1CCN(CC1)C(=O)N([C@@H]1CCCNC1)c1nccc2ccccc12
Show InChI InChI=1S/C27H30N6O2/c1-19-8-9-23-24(17-19)35-30-26(23)31-13-15-32(16-14-31)27(34)33(21-6-4-11-28-18-21)25-22-7-3-2-5-20(22)10-12-29-25/h2-3,5,7-10,12,17,21,28H,4,6,11,13-16,18H2,1H3/t21-/m1/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM291455
PNG
(N-(4-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)a...)
Show SMILES Nc1ncnc(NC23CC(C2)(CC3)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H25N5O2/c1-2-20(31)29-24-12-13-25(14-24,15-24)30-23-21(22(26)27-16-28-23)17-8-10-19(11-9-17)32-18-6-4-3-5-7-18/h2-11,16H,1,12-15H2,(H,29,31)(H3,26,27,28,30)
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1.30E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis


J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523601
PNG
(CHEMBL4467163)
Show SMILES OC(=O)c1ccc(Oc2ccc(cn2)-c2ccc(cn2)-c2nc3cc(Cl)ccc3[nH]2)cc1
Show InChI InChI=1S/C24H15ClN4O3/c25-17-5-9-20-21(11-17)29-23(28-20)16-3-8-19(26-13-16)15-4-10-22(27-12-15)32-18-6-1-14(2-7-18)24(30)31/h1-13H,(H,28,29)(H,30,31)
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1.36E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409279
PNG
(6-(4-Fluoro-3-methyl-phenyl)-1-(2-pyridylmethyl)py...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(Cc3ccccn3)c2c1
Show InChI InChI=1S/C20H16FN3/c1-14-10-15(5-6-18(14)21)16-11-20-19(23-12-16)7-9-24(20)13-17-4-2-3-8-22-17/h2-12H,13H2,1H3
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1.40E+3n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523622
PNG
(CHEMBL4525823)
Show SMILES FC(F)(F)c1ccc2[nH]c(nc2c1)-c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C19H12F3N3/c20-19(21,22)15-7-8-16-17(10-15)25-18(24-16)13-5-3-12(4-6-13)14-2-1-9-23-11-14/h1-11H,(H,24,25)
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1.43E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523624
PNG
(CHEMBL4575608)
Show SMILES Oc1ccc(cc1)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C20H13F3N2O/c21-20(22,23)15-7-10-17-18(11-15)25-19(24-17)14-3-1-12(2-4-14)13-5-8-16(26)9-6-13/h1-11,26H,(H,24,25)
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1.64E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523614
PNG
(CHEMBL4562424)
Show SMILES CC1(C)CN(CCC1CC(O)=O)c1ccc(cn1)-c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1
Show InChI InChI=1S/C26H26ClN5O2/c1-26(2)15-32(10-9-18(26)11-24(33)34)23-8-4-16(13-29-23)20-6-3-17(14-28-20)25-30-21-7-5-19(27)12-22(21)31-25/h3-8,12-14,18H,9-11,15H2,1-2H3,(H,30,31)(H,33,34)
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1.74E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM291452
PNG
(N-((1R,3S)-3-((6-amino-5-(4-phenoxyphenyl)pyrimidi...)
Show SMILES Nc1ncnc(N[C@H]2CCC[C@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C25H27N5O2/c1-2-22(31)29-18-7-6-8-19(15-18)30-25-23(24(26)27-16-28-25)17-11-13-21(14-12-17)32-20-9-4-3-5-10-20/h2-5,9-14,16,18-19H,1,6-8,15H2,(H,29,31)(H3,26,27,28,30)/t18-,19+/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by HPLC analysis


J Med Chem 62: 7643-7655 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00794
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50151865
PNG
(CHEMBL172 | MEFLOQUINE)
Show SMILES O[C@H]([C@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Serono

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells


ACS Med Chem Lett 4: 1037-41 (2013)


Article DOI: 10.1021/ml400015f
BindingDB Entry DOI: 10.7270/Q2M61P6M
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494724
PNG
(CHEMBL3093979)
Show SMILES CCCCN(CC)CC#CC#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H20ClN/c1-3-5-14-19(4-2)15-8-6-7-9-16-10-12-17(18)13-11-16/h10-13H,3-5,14-15H2,1-2H3
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1.92E+3n/an/an/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG channel expressed in HEK293 cell membrane after 1 hr by scintillation counting analysis


J Med Chem 56: 9427-40 (2013)


Article DOI: 10.1021/jm4010434
BindingDB Entry DOI: 10.7270/Q21C20T7
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523591
PNG
(CHEMBL4516271)
Show SMILES CC1(CCCN(C1)c1ccc(cn1)-c1ccc(cn1)-c1nc2cc(Cl)ccc2[nH]1)C(O)=O
Show InChI InChI=1S/C24H22ClN5O2/c1-24(23(31)32)9-2-10-30(14-24)21-8-4-15(12-27-21)18-6-3-16(13-26-18)22-28-19-7-5-17(25)11-20(19)29-22/h3-8,11-13H,2,9-10,14H2,1H3,(H,28,29)(H,31,32)
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1.98E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM154061
PNG
(US9012443, 57)
Show SMILES FC(F)(F)c1ccc(cc1Cl)-c1nccc2cc(ccc12)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C18H10ClF3N4O2S2/c19-15-8-11(1-4-14(15)18(20,21)22)16-13-3-2-12(7-10(13)5-6-23-16)30(27,28)26-17-24-9-25-29-17/h1-9H,(H,24,25,26)
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2.00E+3n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 45 mins by scintillation counting analysis


J Med Chem 59: 7818-39 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00425
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275437
PNG
(CHEMBL4129620)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c31-27(23-14-12-21(13-15-23)20-7-2-1-3-8-20)30(24-10-6-17-28-19-24)26-25-11-5-4-9-22(25)16-18-29-26/h1-5,7-9,11-16,18,24,28H,6,10,17,19H2/t24-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by dofetilide fluorescence polarization binding assay


Bioorg Med Chem Lett 28: 3685-3688 (2018)


Article DOI: 10.1016/j.bmcl.2018.10.029
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275437
PNG
(CHEMBL4129620)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H25N3O/c31-27(23-14-12-21(13-15-23)20-7-2-1-3-8-20)30(24-10-6-17-28-19-24)26-25-11-5-4-9-22(25)16-18-29-26/h1-5,7-9,11-16,18,24,28H,6,10,17,19H2/t24-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of dofetilide binding to human ERG by fluorescence polarization assay


J Med Chem 61: 5704-5718 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00650
BindingDB Entry DOI: 10.7270/Q28C9ZRR
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50463725
PNG
(CHEMBL4242598)
Show SMILES NC(=O)c1ccc(nc1Oc1ccc(Oc2ccccc2)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)C=C
Show InChI InChI=1S/C26H24N4O4/c1-2-24(31)30-16-17-14-18(30)15-29(17)23-13-12-22(25(27)32)26(28-23)34-21-10-8-20(9-11-21)33-19-6-4-3-5-7-19/h2-13,17-18H,1,14-16H2,(H2,27,32)/t17-,18-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



EMD Serono Research & Development Institute, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 28: 2939-2944 (2018)


Article DOI: 10.1016/j.bmcl.2018.07.008
BindingDB Entry DOI: 10.7270/Q2QR50TC
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523623
PNG
(CHEMBL4443018)
Show SMILES Oc1ccc(cn1)-c1ccc(cc1)-c1nc2cc(ccc2[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H12F3N3O/c20-19(21,22)14-6-7-15-16(9-14)25-18(24-15)12-3-1-11(2-4-12)13-5-8-17(26)23-10-13/h1-10H,(H,23,26)(H,24,25)
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2.25E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523621
PNG
(CHEMBL4541477)
Show SMILES FC(F)(F)c1ccc2[nH]c(nc2c1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C20H13F3N2/c21-20(22,23)16-10-11-17-18(12-16)25-19(24-17)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H,24,25)
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2.31E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409280
PNG
((R/S)-6-(4-Fluoro-3-methyl-phenyl)-1-(tetrahydrofu...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC3CCOC3)c2c1
Show InChI InChI=1S/C19H19FN2O/c1-13-8-15(2-3-17(13)20)16-9-19-18(21-10-16)4-6-22(19)11-14-5-7-23-12-14/h2-4,6,8-10,14H,5,7,11-12H2,1H3
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2.40E+3n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467780
PNG
(CHEBI:5801 | HYDROXYCHLOROQUINE | Hydroxychloroqui...)
Show SMILES CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
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2.51E+3n/an/an/an/an/an/an/an/a



QBI COVID-19 Research Group (QCRG)

Curated by ChEMBL


Assay Description
hERG binding assays: Displacement of [3H]-Dofetilide (5 nM final) from hERG membranes obtained from HEK293 cells


Nature 583: 459-468 (2020)


Article DOI: 10.1038/s41586-020-2286-9
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50523597
PNG
(CHEMBL4561313)
Show SMILES OC(=O)C[C@H]1CC[C@H](CC1)Oc1ccc(cn1)-c1ccc(cn1)-c1nc2cc(ccc2[nH]1)C#N
Show InChI InChI=1S/C26H23N5O3/c27-13-17-3-8-22-23(11-17)31-26(30-22)19-4-9-21(28-15-19)18-5-10-24(29-14-18)34-20-6-1-16(2-7-20)12-25(32)33/h3-5,8-11,14-16,20H,1-2,6-7,12H2,(H,30,31)(H,32,33)/t16-,20+
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2.70E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 1380-1385 (2019)


Article DOI: 10.1016/j.bmcl.2019.03.039
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409484
PNG
(1-(Azetidin-1-yl)-2-[6-(4-fluoro-3-methyl-phenyl)p...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CCC3)c2c1
Show InChI InChI=1S/C19H18FN3O/c1-13-9-14(3-4-16(13)20)15-10-18-17(21-11-15)5-8-23(18)12-19(24)22-6-2-7-22/h3-5,8-11H,2,6-7,12H2,1H3
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2.90E+3n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM409482
PNG
(1-(3-Fluoroazetidin-1-yl)-2-[6-(4-fluoro-3-methyl-...)
Show SMILES Cc1cc(ccc1F)-c1cnc2ccn(CC(=O)N3CC(F)C3)c2c1
Show InChI InChI=1S/C19H17F2N3O/c1-12-6-13(2-3-16(12)21)14-7-18-17(22-8-14)4-5-23(18)11-19(25)24-9-15(20)10-24/h2-8,15H,9-11H2,1H3
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2.90E+3n/an/an/an/an/an/an/an/a



Janssen Research & Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes measured after 80 mins by TopCount scintillation analysi...


ACS Med Chem Lett 10: 261-266 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00542
More data for this
Ligand-Target Pair
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