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Compile Data Set for Download or QSAR

Found 57 hits of ki for UniProtKB: P40989   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
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)

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)

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)

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)

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)

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)
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)

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)

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)
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)

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)

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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM200318
PNG
(US9227956, 3)
Show SMILES Cc1cnc2n(nnc2c1)-c1ccc(cc1)C(=O)N([C@@H]1CCCNC1)c1ncccc1Cl
Show InChI InChI=1S/C23H22ClN7O/c1-15-12-20-22(27-13-15)31(29-28-20)17-8-6-16(7-9-17)23(32)30(18-4-2-10-25-14-18)21-19(24)5-3-11-26-21/h3,5-9,11-13,18,25H,2,4,10,14H2,1H3/t18-/m1/s1
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3.30E+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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50357995
PNG
(CHEMBL202780)
Show SMILES CC(C)(CCCN1CC[C@@H]2CCCC[C@H]2C1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C21H33NO2S/c1-21(2,25(23,24)20-11-4-3-5-12-20)14-8-15-22-16-13-18-9-6-7-10-19(18)17-22/h3-5,11-12,18-19H,6-10,13-17H2,1-2H3/t18-,19-/m0/s1
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>4.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 1255-8 (2006)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50475693
PNG
(CHEMBL203400)
Show SMILES CCOC(=O)[C@@H]1CCCN(CCCC(C)(C)S(=O)(=O)c2ccccc2)C1
Show InChI InChI=1S/C20H31NO4S/c1-4-25-19(22)17-10-8-14-21(16-17)15-9-13-20(2,3)26(23,24)18-11-6-5-7-12-18/h5-7,11-12,17H,4,8-10,13-16H2,1-3H3/t17-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 1255-8 (2006)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50475694
PNG
(CHEMBL204269)
Show SMILES CC(C)(CCCN1CCCC(C1)c1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C23H31NO2S/c1-23(2,27(25,26)22-14-7-4-8-15-22)16-10-18-24-17-9-13-21(19-24)20-11-5-3-6-12-20/h3-8,11-12,14-15,21H,9-10,13,16-19H2,1-2H3
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>5.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 1255-8 (2006)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50475695
PNG
(CHEMBL380511)
Show SMILES CC(C)(CCCN1CCCC(C1)C(F)(F)F)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H26F3NO2S/c1-17(2,25(23,24)16-9-4-3-5-10-16)11-7-13-22-12-6-8-15(14-22)18(19,20)21/h3-5,9-10,15H,6-8,11-14H2,1-2H3
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>5.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 1255-8 (2006)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275430
PNG
(CHEMBL4130157)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1cnn2cccnc12
Show InChI InChI=1S/C27H24N6O/c34-27(21-10-8-20(9-11-21)24-18-31-32-16-4-14-29-25(24)32)33(22-6-3-13-28-17-22)26-23-7-2-1-5-19(23)12-15-30-26/h1-2,4-5,7-12,14-16,18,22,28H,3,6,13,17H2/t22-/m1/s1
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5.40E+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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM200324
PNG
(US9227956, 9)
Show SMILES Cc1cnc2n(nnc2c1)-c1ccc(nc1)C(=O)N([C@@H]1CCCNC1)c1ncccc1Cl
Show InChI InChI=1S/C22H21ClN8O/c1-14-10-19-21(27-11-14)31(29-28-19)16-6-7-18(26-13-16)22(32)30(15-4-2-8-24-12-15)20-17(23)5-3-9-25-20/h3,5-7,9-11,13,15,24H,2,4,8,12H2,1H3/t15-/m1/s1
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5.90E+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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM79214
PNG
(1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthr...)
Show SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
Show InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
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7.50E+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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM22985
PNG
(Aralen | CHEMBL76 | CHLOROQUINE PHOSPHATE | Chloro...)
Show SMILES CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
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7.50E+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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50475692
PNG
(CHEMBL379238)
Show SMILES CC(C)(CCCN1CCCC(C1)c1cnco1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H28N2O3S/c1-20(2,26(23,24)18-9-4-3-5-10-18)11-7-13-22-12-6-8-17(15-22)19-14-21-16-25-19/h3-5,9-10,14,16-17H,6-8,11-13,15H2,1-2H3
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>8.00E+3n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-labeled MK-499 from cloned human ERG receptor expressed in HEK cells


Bioorg Med Chem Lett 16: 1255-8 (2006)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50461689
PNG
(CHEMBL4229155)
Show SMILES CC(N1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)c1ccncc1
Show InChI InChI=1S/C28H25Cl2N7/c1-19(20-10-12-31-13-11-20)35-14-16-36(17-15-35)27-25-28(33-18-32-27)37(22-8-6-21(29)7-9-22)26(34-25)23-4-2-3-5-24(23)30/h2-13,18-19H,14-17H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



RTI International

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes after 60 mins by scintillation counting method


J Med Chem 61: 4370-4385 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50461709
PNG
(CHEMBL4225349)
Show SMILES Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCN(Cc2ccccc2Cl)CC1)-c1ccccc1Cl
Show InChI InChI=1S/C28H23Cl3N6/c29-20-9-11-21(12-10-20)37-26(22-6-2-4-8-24(22)31)34-25-27(32-18-33-28(25)37)36-15-13-35(14-16-36)17-19-5-1-3-7-23(19)30/h1-12,18H,13-17H2
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RTI International

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes after 60 mins by scintillation counting method


J Med Chem 61: 4370-4385 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50387887
PNG
(CHEMBL2057798)
Show SMILES CCN1CCN(CC1)c1nc(C)nc2n(C)c(nc12)-c1ccccc1Cl
Show InChI InChI=1S/C19H23ClN6/c1-4-25-9-11-26(12-10-25)19-16-18(21-13(2)22-19)24(3)17(23-16)14-7-5-6-8-15(14)20/h5-8H,4,9-12H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


J Med Chem 56: 5722-33 (2013)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50461702
PNG
(CHEMBL4225999)
Show SMILES Fc1ccc(CN2CCN(CC2)c2ncnc3n(c(nc23)-c2ccccc2Cl)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H23Cl2FN6/c29-20-7-11-22(12-8-20)37-26(23-3-1-2-4-24(23)30)34-25-27(32-18-33-28(25)37)36-15-13-35(14-16-36)17-19-5-9-21(31)10-6-19/h1-12,18H,13-17H2
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RTI International

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK cell membranes after 60 mins by scintillation counting method


J Med Chem 61: 4370-4385 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275486
PNG
(CHEMBL4128560)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)c1ccc(nc1)-n1nnc2cccnc12
Show InChI InChI=1S/C21H19ClN8O/c22-16-5-2-10-24-19(16)29(15-4-1-9-23-13-15)21(31)14-7-8-18(26-12-14)30-20-17(27-28-30)6-3-11-25-20/h2-3,5-8,10-12,15,23H,1,4,9,13H2/t15-/m1/s1
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1.27E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275436
PNG
(CHEMBL4128250)
Show SMILES COc1ccc(CCC(=O)N([C@@H]2CCCNC2)c2nccc3ccccc23)cc1
Show InChI InChI=1S/C24H27N3O2/c1-29-21-11-8-18(9-12-21)10-13-23(28)27(20-6-4-15-25-17-20)24-22-7-3-2-5-19(22)14-16-26-24/h2-3,5,7-9,11-12,14,16,20,25H,4,6,10,13,15,17H2,1H3/t20-/m1/s1
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1.30E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275433
PNG
(CHEMBL4127311)
Show SMILES CN(C)c1cncc(n1)-c1ccc(cc1)C(=O)N([C@@H]1CCCNC1)c1ncccc1Cl
Show InChI InChI=1S/C23H25ClN6O/c1-29(2)21-15-26-14-20(28-21)16-7-9-17(10-8-16)23(31)30(18-5-3-11-25-13-18)22-19(24)6-4-12-27-22/h4,6-10,12,14-15,18,25H,3,5,11,13H2,1-2H3/t18-/m1/s1
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1.41E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275485
PNG
(CHEMBL4126894)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-n1nnc2cccnc12
Show InChI InChI=1S/C26H23N7O/c34-26(19-9-11-20(12-10-19)33-25-23(30-31-33)8-4-15-28-25)32(21-6-3-14-27-17-21)24-22-7-2-1-5-18(22)13-16-29-24/h1-2,4-5,7-13,15-16,21,27H,3,6,14,17H2/t21-/m1/s1
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1.58E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275484
PNG
(CHEMBL4128388)
Show SMILES Cn1cc(cn1)-c1ccc(cc1)C(=O)N([C@@H]1CCCNC1)c1nccc2ccccc12
Show InChI InChI=1S/C25H25N5O/c1-29-17-21(15-28-29)18-8-10-20(11-9-18)25(31)30(22-6-4-13-26-16-22)24-23-7-3-2-5-19(23)12-14-27-24/h2-3,5,7-12,14-15,17,22,26H,4,6,13,16H2,1H3/t22-/m1/s1
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1.60E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM200332
PNG
(US9227956, 16)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)c1ccc(cc1)-n1nnc2cccnc12
Show InChI InChI=1S/C22H20ClN7O/c23-18-5-2-12-25-20(18)29(17-4-1-11-24-14-17)22(31)15-7-9-16(10-8-15)30-21-19(27-28-30)6-3-13-26-21/h2-3,5-10,12-13,17,24H,1,4,11,14H2/t17-/m1/s1
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1.81E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50287520
PNG
(CHEMBL4159883)
Show SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc(Cl)cc1)C(=O)NC(C)c1cnn(C)n1
Show InChI InChI=1S/C19H20ClN5O4S/c1-12(16-11-21-25(2)23-16)22-19(26)13-4-9-17(29-3)18(10-13)30(27,28)24-15-7-5-14(20)6-8-15/h4-12,24H,1-3H3,(H,22,26)
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2.80E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates


ACS Med Chem Lett 9: 125-130 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM200320
PNG
(US9227956, 5)
Show SMILES Clc1cccnc1N([C@@H]1CCCNC1)C(=O)c1ccc(cn1)-n1nnc2cccnc12
Show InChI InChI=1S/C21H19ClN8O/c22-16-5-2-10-24-19(16)29(14-4-1-9-23-12-14)21(31)18-8-7-15(13-26-18)30-20-17(27-28-30)6-3-11-25-20/h2-3,5-8,10-11,13-14,23H,1,4,9,12H2/t14-/m1/s1
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2.88E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50269118
PNG
(CHEMBL4100413)
Show SMILES FC(F)Oc1cccnc1-c1cccc(c1)C(=O)Nc1cccc(c1-c1cccnc1)C(F)(F)F
Show InChI InChI=1S/C25H16F5N3O2/c26-24(27)35-20-10-4-12-32-22(20)15-5-1-6-16(13-15)23(34)33-19-9-2-8-18(25(28,29)30)21(19)17-7-3-11-31-14-17/h1-14,24H,(H,33,34)
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>3.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 27: 3817-3824 (2017)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275487
PNG
(CHEMBL4126496)
Show SMILES Cc1ccc2nnn(-c3ccc(cc3)C(=O)N([C@@H]3CCCNC3)c3ncccc3Cl)c2n1
Show InChI InChI=1S/C23H22ClN7O/c1-15-6-11-20-22(27-15)31(29-28-20)17-9-7-16(8-10-17)23(32)30(18-4-2-12-25-14-18)21-19(24)5-3-13-26-21/h3,5-11,13,18,25H,2,4,12,14H2,1H3/t18-/m1/s1
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3.40E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275434
PNG
(CHEMBL4127458)
Show SMILES Cc1cncc(n1)-c1ccc(cc1)C(=O)N([C@@H]1CCCNC1)c1ncccc1Cl
Show InChI InChI=1S/C22H22ClN5O/c1-15-12-25-14-20(27-15)16-6-8-17(9-7-16)22(29)28(18-4-2-10-24-13-18)21-19(23)5-3-11-26-21/h3,5-9,11-12,14,18,24H,2,4,10,13H2,1H3/t18-/m1/s1
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3.82E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275435
PNG
(CHEMBL4126072)
Show SMILES CNc1cncc(n1)-c1ccc(cc1)C(=O)N([C@@H]1CCCNC1)c1ncccc1Cl
Show InChI InChI=1S/C22H23ClN6O/c1-24-20-14-26-13-19(28-20)15-6-8-16(9-7-15)22(30)29(17-4-2-10-25-12-17)21-18(23)5-3-11-27-21/h3,5-9,11,13-14,17,25H,2,4,10,12H2,1H3,(H,24,28)/t17-/m1/s1
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3.84E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50287559
PNG
(CHEMBL4170197)
Show SMILES Cc1noc(CNC(=O)c2cccc(c2)S(=O)(=O)Nc2ccc(C)cc2)n1
Show InChI InChI=1S/C18H18N4O4S/c1-12-6-8-15(9-7-12)22-27(24,25)16-5-3-4-14(10-16)18(23)19-11-17-20-13(2)21-26-17/h3-10,22H,11H2,1-2H3,(H,19,23)
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates


ACS Med Chem Lett 9: 125-130 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50287554
PNG
(CHEMBL4162926)
Show SMILES Cc1noc(CNC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc2ccc(C)cc2)n1
Show InChI InChI=1S/C19H20N4O4S/c1-12-4-8-16(9-5-12)23-28(25,26)17-10-15(7-6-13(17)2)19(24)20-11-18-21-14(3)22-27-18/h4-10,23H,11H2,1-3H3,(H,20,24)
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates


ACS Med Chem Lett 9: 125-130 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50287557
PNG
(CHEMBL4159568)
Show SMILES COc1ccc(cc1S(=O)(=O)Nc1ccc(C)cc1)C(=O)NCc1nc(C)no1
Show InChI InChI=1S/C19H20N4O5S/c1-12-4-7-15(8-5-12)23-29(25,26)17-10-14(6-9-16(17)27-3)19(24)20-11-18-21-13(2)22-28-18/h4-10,23H,11H2,1-3H3,(H,20,24)
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates


ACS Med Chem Lett 9: 125-130 (2018)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50275431
PNG
(CHEMBL4127016)
Show SMILES O=C(N([C@@H]1CCCNC1)c1nccc2ccccc12)c1ccc(cc1)-c1cnccn1
Show InChI InChI=1S/C25H23N5O/c31-25(20-9-7-19(8-10-20)23-17-27-14-15-28-23)30(21-5-3-12-26-16-21)24-22-6-2-1-4-18(22)11-13-29-24/h1-2,4,6-11,13-15,17,21,26H,3,5,12,16H2/t21-/m1/s1
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>4.00E+4n/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)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50287519
PNG
(CHEMBL4172084)
Show SMILES Cc1noc(CNC(=O)c2ccc(C)c(c2)S(=O)(=O)Nc2ccc(cc2)-c2cnco2)n1
Show InChI InChI=1S/C21H19N5O5S/c1-13-3-4-16(21(27)23-11-20-24-14(2)25-31-20)9-19(13)32(28,29)26-17-7-5-15(6-8-17)18-10-22-12-30-18/h3-10,12,26H,11H2,1-2H3,(H,23,27)
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>4.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of fluorescent-labelled dofetilide from human ERG expressed in HEK293 cell membrane homogenates


ACS Med Chem Lett 9: 125-130 (2018)

More data for this
Ligand-Target Pair
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