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Compile Data Set for Download or QSAR

Found 2772 hits of ic50 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)
BDBM50365230
PNG
(CHEMBL1956285 | US9238653, Table 5, Compound 10)
Show SMILES Cc1cc(Nc2ccc(cc2)S(F)(F)(F)(F)F)n2nc(nc2n1)C(C)(F)F
Show InChI InChI=1S/C14H12F7N5S/c1-8-7-11(26-13(22-8)24-12(25-26)14(2,15)16)23-9-3-5-10(6-4-9)27(17,18,19,20)21/h3-7,23H,1-2H3
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n/an/a 0.660n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp method


J Med Chem 62: 10526-10562 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00761
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50279579
PNG
(CHEMBL4171244)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N3[C@H](CN4CCN(C)CC4)CCC3=O)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C33H35N5O4/c1-36-16-18-37(19-17-36)21-26-13-15-29(39)38(26)25-11-9-24(10-12-25)34-31(22-6-4-3-5-7-22)30-27-14-8-23(33(41)42-2)20-28(27)35-32(30)40/h3-12,14,20,26,34H,13,15-19,21H2,1-2H3,(H,35,40)/b31-30-/t26-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 8: 1142-1147 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00164
BindingDB Entry DOI: 10.7270/Q2TM7DND
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50531908
PNG
(BTRX-335140 | Btrx-335140 | CYM-53093 | US10676469...)
Show SMILES CCc1cc(F)c2nc(N3CCC(CC3)NC3CCOCC3)c(-c3nc(C)no3)c(C)c2c1
Show InChI InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells at 10 uM by Qpatch clamp assay


J Med Chem 62: 1761-1780 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01679
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518511
PNG
(CHEMBL4457529)
Show SMILES COCC(C)(C)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O
Show InChI InChI=1S/C20H24Cl2N4O2/c1-20(2,11-28-3)7-6-15-17(22)16-13(21)9-14(18(23)27)25-19(16)26(15)12-5-4-8-24-10-12/h9,12,24H,4-5,8,10-11H2,1-3H3,(H2,23,27)/t12-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50279588
PNG
(CHEMBL4170680)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N3[C@@H](CN4CCN(C)CC4)CCC3=O)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C33H35N5O4/c1-36-16-18-37(19-17-36)21-26-13-15-29(39)38(26)25-11-9-24(10-12-25)34-31(22-6-4-3-5-7-22)30-27-14-8-23(33(41)42-2)20-28(27)35-32(30)40/h3-12,14,20,26,34H,13,15-19,21H2,1-2H3,(H,35,40)/b31-30-/t26-/m1/s1
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 8: 1142-1147 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00164
BindingDB Entry DOI: 10.7270/Q2TM7DND
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518504
PNG
(CHEMBL4466764)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3COCCO3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C19H20Cl2N4O3/c20-13-8-14(18(22)26)24-19-16(13)17(21)15(4-3-12-10-27-6-7-28-12)25(19)11-2-1-5-23-9-11/h8,11-12,23H,1-2,5-7,9-10H2,(H2,22,26)/t11-,12?/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50494721
PNG
(CHEMBL3093957)
Show SMILES [I-].CCCCCCC[N+](CC)(CC)C\C=C\Cc1ccc(Cl)cc1
Show InChI InChI=1S/C21H35ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h10,12,14-17H,4-9,11,13,18-19H2,1-3H3/q+1/b12-10+
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n/an/a 1.5n/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)
BDBM50518513
PNG
(CHEMBL4528544)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCOCC3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C20H22Cl2N4O2/c21-14-10-15(19(23)27)25-20-17(14)18(22)16(4-3-12-5-8-28-9-6-12)26(20)13-2-1-7-24-11-13/h10,12-13,24H,1-2,5-9,11H2,(H2,23,27)/t13-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
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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n/an/a 2n/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)
BDBM50026612
PNG
(BIBF-1120 | NINTEDANIB | Nintedanib | Vargatef)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 8: 1142-1147 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00164
BindingDB Entry DOI: 10.7270/Q2TM7DND
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518517
PNG
(CHEMBL4540910)
Show SMILES COCCC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O
Show InChI InChI=1S/C18H20Cl2N4O2/c1-26-8-3-2-6-14-16(20)15-12(19)9-13(17(21)25)23-18(15)24(14)11-5-4-7-22-10-11/h9,11,22H,3-5,7-8,10H2,1H3,(H2,21,25)/t11-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518518
PNG
(CHEMBL4470576)
Show SMILES CC1(COC1)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O
Show InChI InChI=1S/C19H20Cl2N4O2/c1-19(9-27-10-19)5-4-14-16(21)15-12(20)7-13(17(22)26)24-18(15)25(14)11-3-2-6-23-8-11/h7,11,23H,2-3,6,8-10H2,1H3,(H2,22,26)/t11-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518516
PNG
(CHEMBL4445116)
Show SMILES CC(C)(CC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O)C#N
Show InChI InChI=1S/C20H21Cl2N5O/c1-20(2,11-23)7-3-6-15-17(22)16-13(21)9-14(18(24)28)26-19(16)27(15)12-5-4-8-25-10-12/h9,12,25H,4-5,7-8,10H2,1-2H3,(H2,24,28)/t12-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50451603
PNG
(CHEMBL4207128)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2CC2CCCCC2)cc1
Show InChI InChI=1S/C28H38N4O/c1-33-25-13-11-22(12-14-25)15-18-31-19-16-24(17-20-31)29-28-30-26-9-5-6-10-27(26)32(28)21-23-7-3-2-4-8-23/h5-6,9-14,23-24H,2-4,7-8,15-21H2,1H3,(H,29,30)
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n/an/a 3.30n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay


Bioorg Med Chem 25: 6332-6344 (2017)


Article DOI: 10.1016/j.bmc.2017.10.004
BindingDB Entry DOI: 10.7270/Q2D79DZP
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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n/an/a 3.30n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of human ERG assessed as reduction in channel current by automated patch-clamp electrophysiology assay


Eur J Med Chem 115: 201-16 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.039
BindingDB Entry DOI: 10.7270/Q27947QQ
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50530254
PNG
(CHEMBL4475043)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N
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n/an/a 4n/an/an/an/an/an/a



Novartis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay


J Med Chem 62: 1781-1792 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01725
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518512
PNG
(CHEMBL4541837)
Show SMILES COC(C)(C)CC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O
Show InChI InChI=1S/C20H24Cl2N4O2/c1-20(2,28-3)8-4-7-15-17(22)16-13(21)10-14(18(23)27)25-19(16)26(15)12-6-5-9-24-11-12/h10,12,24H,5-6,8-9,11H2,1-3H3,(H2,23,27)/t12-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50530254
PNG
(CHEMBL4475043)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(n[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N
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Novartis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay


J Med Chem 62: 1781-1792 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01725
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50291667
PNG
(CHEMBL4161555)
Show SMILES Cl.CN(C\C=C\c1ccc(F)cc1C(F)(F)F)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C19H17F4NO2/c1-24(11-13-4-7-17-18(9-13)26-12-25-17)8-2-3-14-5-6-15(20)10-16(14)19(21,22)23/h2-7,9-10H,8,11-12H2,1H3/b3-2+
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n/an/a 4.20n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by whole cell Qpatch assay


Eur J Med Chem 145: 235-251 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.090
BindingDB Entry DOI: 10.7270/Q29W0J1F
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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n/an/a 4.30n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


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)
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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n/an/a 4.90n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


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)
BDBM50518519
PNG
(CHEMBL4457389)
Show SMILES CC1(CC#Cc2c(Cl)c3c(Cl)cc(nc3n2[C@H]2CCCNC2)C(N)=O)COC1
Show InChI InChI=1S/C20H22Cl2N4O2/c1-20(10-28-11-20)6-2-5-15-17(22)16-13(21)8-14(18(23)27)25-19(16)26(15)12-4-3-7-24-9-12/h8,12,24H,3-4,6-7,9-11H2,1H3,(H2,23,27)/t12-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
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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n/an/a<5n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells after 15 mins by whole-cell patch clamp technique


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)
BDBM50518505
PNG
(CHEMBL4518492)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C19H20Cl2N4O2/c20-13-9-14(18(22)26)24-19-16(13)17(21)15(6-5-12-4-2-8-27-12)25(19)11-3-1-7-23-10-11/h9,11-12,23H,1-4,7-8,10H2,(H2,22,26)/t11-,12?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518507
PNG
(CHEMBL4583118)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50530252
PNG
(CHEMBL4475081)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(c[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N
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n/an/a 7n/an/an/an/an/an/a



Novartis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay


J Med Chem 62: 1781-1792 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01725
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50530252
PNG
(CHEMBL4475081)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2cnc3c(c[nH]c3n2)-c2cccc(Cl)c2Cl)[C@@H]1N
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n/an/a 7n/an/an/an/an/an/a



Novartis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Q-patch assay


J Med Chem 62: 1781-1792 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01725
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50391770
PNG
(CHEMBL2146755 | US9073882, 1)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)cc1
Show InChI InChI=1S/C20H24N4O4/c25-23(26)19-5-1-17(2-6-19)9-11-21-13-15-22(16-14-21)12-10-18-3-7-20(8-4-18)24(27)28/h1-8H,9-16H2
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 7: 697-701 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00122
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50391770
PNG
(CHEMBL2146755 | US9073882, 1)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)[N+]([O-])=O)CC2)cc1
Show InChI InChI=1S/C20H24N4O4/c25-23(26)19-5-1-17(2-6-19)9-11-21-13-15-22(16-14-21)12-10-18-3-7-20(8-4-18)24(27)28/h1-8H,9-16H2
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]MK-499 from human ERG


ACS Med Chem Lett 7: 697-701 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00122
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 7.80n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of fluorescently labeled tracer binding to human ERG by competitive binding assay


Eur J Med Chem 175: 107-113 (2019)


Article DOI: 10.1016/j.ejmech.2019.04.037
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM222504
PNG
(US9315489, 40)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)c2ccc(OCCN3CCCC3)c(c2)-c2cncnc2)cc1
Show InChI InChI=1S/C24H23F3N4O3/c25-24(26,27)34-20-6-4-19(5-7-20)30-23(32)17-3-8-22(33-12-11-31-9-1-2-10-31)21(13-17)18-14-28-16-29-15-18/h3-8,13-16H,1-2,9-12H2,(H,30,32)
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by high throughput assay


J Med Chem 61: 8120-8135 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01040
BindingDB Entry DOI: 10.7270/Q2FX7D3X
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249299
PNG
(CHEMBL4093627)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2=O)c2cc(ns2)-c2ccccc2)CC1
Show InChI InChI=1S/C28H29N3O4S/c1-18-20(7-8-21-22(18)17-35-26(21)33)24(32)16-30-12-9-28(10-13-30)11-14-31(27(28)34)25-15-23(29-36-25)19-5-3-2-4-6-19/h2-8,15,24,32H,9-14,16-17H2,1H3/t24-/m0/s1
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n/an/a 9.5n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
BindingDB Entry DOI: 10.7270/Q2BV7K1G
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Korea Institute of Science and Technology (KIST)

Curated by ChEMBL


Assay Description
Inhibition of red tracer binding to human ERG expressed in membranes preincubated for 10 to 15 mins followed by tracer addition measured after 3 hrs ...


Eur J Med Chem 162: 161-175 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.057
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518508
PNG
(CHEMBL4533366)
Show SMILES CC(C)(CC#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O)C(N)=O
Show InChI InChI=1S/C20H23Cl2N5O2/c1-20(2,19(24)29)7-3-6-14-16(22)15-12(21)9-13(17(23)28)26-18(15)27(14)11-5-4-8-25-10-11/h9,11,25H,4-5,7-8,10H2,1-2H3,(H2,23,28)(H2,24,29)/t11-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518505
PNG
(CHEMBL4518492)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CCCO3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C19H20Cl2N4O2/c20-13-9-14(18(22)26)24-19-16(13)17(21)15(6-5-12-4-2-8-27-12)25(19)11-3-1-7-23-10-11/h9,11-12,23H,1-4,7-8,10H2,(H2,22,26)/t11-,12?/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50462032
PNG
(CHEBI:3720 | CHEMBL560739)
Show SMILES CO[C@H]1CN(CCCOc2ccc(F)cc2)CC[C@H]1NC(=O)c1cc(Cl)c(N)cc1OC
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1
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n/an/a 12n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by patch clamp assay


Bioorg Med Chem Lett 28: 2477-2480 (2018)


Article DOI: 10.1016/j.bmcl.2018.06.003
BindingDB Entry DOI: 10.7270/Q2D2218S
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50291666
PNG
(CHEMBL4162120)
Show SMILES Cl.CN(C\C=C\C=C\c1ccc(cc1F)C(F)(F)F)Cc1ccc2OCOc2c1
Show InChI InChI=1S/C21H19F4NO2/c1-26(13-15-6-9-19-20(11-15)28-14-27-19)10-4-2-3-5-16-7-8-17(12-18(16)22)21(23,24)25/h2-9,11-12H,10,13-14H2,1H3/b4-2+,5-3+
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n/an/a 14n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by whole cell Qpatch assay


Eur J Med Chem 145: 235-251 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.090
BindingDB Entry DOI: 10.7270/Q29W0J1F
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154523
PNG
(CHEMBL3775414)
Show SMILES C1CC(CCO1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C31H30N4O/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)28-19-32-31(35-28)27-18-25-24-8-4-5-9-26(24)33-30(25)29(34-27)23-14-16-36-17-15-23/h1-13,19,23,27,29,33-34H,14-18H2,(H,32,35)/t27-,29-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 26: 1529-35 (2016)


Article DOI: 10.1016/j.bmcl.2016.02.022
BindingDB Entry DOI: 10.7270/Q2ZG6V4J
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518515
PNG
(CHEMBL4446498)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CCN3CCCC3=O)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C20H21Cl2N5O2/c21-13-10-14(19(23)29)25-20-17(13)18(22)15(27(20)12-4-1-7-24-11-12)5-2-8-26-9-3-6-16(26)28/h10,12,24H,1,3-4,6-9,11H2,(H2,23,29)/t12-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50210941
PNG
(CHEMBL3899686)
Show SMILES COc1ccc(OC)c(Cc2nc3ccccc3n2CC(=O)Nc2cc(cc(c2)C(C)(C)C)C(C)(C)C)c1
Show InChI InChI=1S/C32H39N3O3/c1-31(2,3)22-17-23(32(4,5)6)19-24(18-22)33-30(36)20-35-27-12-10-9-11-26(27)34-29(35)16-21-15-25(37-7)13-14-28(21)38-8/h9-15,17-19H,16,20H2,1-8H3,(H,33,36)
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n/an/a 20n/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells by automated patch clamp method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518507
PNG
(CHEMBL4583118)
Show SMILES NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CNCCO3)n([C@H]3CCCNC3)c2n1
Show InChI InChI=1S/C19H21Cl2N5O2/c20-13-8-14(18(22)27)25-19-16(13)17(21)15(4-3-12-10-24-6-7-28-12)26(19)11-2-1-5-23-9-11/h8,11-12,23-24H,1-2,5-7,9-10H2,(H2,22,27)/t11-,12?/m0/s1
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n/an/a>20n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50518514
PNG
(CHEMBL4563802)
Show SMILES CN1CC(CC1=O)C#Cc1c(Cl)c2c(Cl)cc(nc2n1[C@H]1CCCNC1)C(N)=O
Show InChI InChI=1S/C20H21Cl2N5O2/c1-26-10-11(7-16(26)28)4-5-15-18(22)17-13(21)8-14(19(23)29)25-20(17)27(15)12-3-2-6-24-9-12/h8,11-12,24H,2-3,6-7,9-10H2,1H3,(H2,23,29)/t11?,12-/m0/s1
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Sanofi

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 29: 491-495 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.015
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer binding based assay


Eur J Med Chem 183: (2019)


Article DOI: 10.1016/j.ejmech.2019.111684
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50017376
PNG
((+/-)1-(4-tert-butylphenyl)-4-(4-(hydroxydiphenylm...)
Show SMILES CC(C)(C)c1ccc(cc1)C(O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
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n/an/a 22n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by patch clamp method


J Med Chem 60: 4424-4443 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00332
BindingDB Entry DOI: 10.7270/Q2GB26HC
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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n/an/a 23n/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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n/an/a 25n/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)
BDBM50117930
PNG
((4-{1-[2-(6-Methyl-pyridin-2-yl)-ethyl]-piperidine...)
Show SMILES Cc1cccc(CCN2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1
Show InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3
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n/an/a 27n/an/an/an/an/an/a



Universit£ di Napoli "Federico II"

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by patch clamp assay


J Med Chem 63: 4506-4516 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01336
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50279595
PNG
(CHEMBL4165455)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc4CCN(C(=O)CN5CCCC5=O)c4c3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H28N4O5/c1-40-31(39)21-10-12-23-24(16-21)33-30(38)28(23)29(20-6-3-2-4-7-20)32-22-11-9-19-13-15-35(25(19)17-22)27(37)18-34-14-5-8-26(34)36/h2-4,6-7,9-12,16-17,32H,5,8,13-15,18H2,1H3,(H,33,38)/b29-28-
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n/an/a>30n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Escherichia coli


ACS Med Chem Lett 8: 1142-1147 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00164
BindingDB Entry DOI: 10.7270/Q2TM7DND
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50504111
PNG
(CHEMBL4443436)
Show SMILES Cc1c(oc2ccc(Cl)cc12)C(=O)CC#N
Show InChI InChI=1S/C12H8ClNO2/c1-7-9-6-8(13)2-3-11(9)16-12(7)10(15)4-5-14/h2-3,6H,4H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Shanghai University

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp method


J Med Chem 62: 7473-7488 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00510
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50279601
PNG
(CHEMBL4161551)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc4CCN(C(=O)Cn5cccn5)c4c3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C30H25N5O4/c1-39-30(38)21-9-11-23-24(16-21)33-29(37)27(23)28(20-6-3-2-4-7-20)32-22-10-8-19-12-15-35(25(19)17-22)26(36)18-34-14-5-13-31-34/h2-11,13-14,16-17,32H,12,15,18H2,1H3,(H,33,37)/b28-27-
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n/an/a>30n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 8: 1142-1147 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00164
BindingDB Entry DOI: 10.7270/Q2TM7DND
More data for this
Ligand-Target Pair
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