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Compile Data Set for Download or QSAR

Found 1118 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)

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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n/an/a 1.40n/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)

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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n/an/a 2.60n/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)

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=1/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-/s2
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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)

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 14n/an/an/an/an/an/a



CSIR-Indian Institute of Integrative Medicine

Curated by ChEMBL


Assay Description
Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cell membranes by scintillation counting method


J Med Chem 61: 1664-1687 (2018)

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=1/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-/s2
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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)
BDBM50262528
PNG
(CHEMBL4088039)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c2ncccc2c1
Show InChI InChI=1S/C28H43N3O3S.2ClH/c1-2-3-10-23-21-24-11-9-16-29-28(24)27(22-23)34-25-14-19-31(20-15-25)18-8-7-17-30-35(32,33)26-12-5-4-6-13-26;;/h9,11,16,21-22,25-26,30H,2-8,10,12-15,17-20H2,1H3;2*1H
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n/an/a 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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)
BDBM50262520
PNG
(CHEMBL4098192)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(C)(=O)=O)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H35N3O3S.2ClH/c1-3-4-8-19-17-20-9-7-12-24-23(20)22(18-19)29-21-10-15-26(16-11-21)14-6-5-13-25-30(2,27)28;;/h7,9,12,17-18,21,25H,3-6,8,10-11,13-16H2,1-2H3;2*1H
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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=1/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)

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)
BDBM50262537
PNG
(CHEMBL4080880)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S.2ClH/c1-3-5-8-20-18-21-9-6-12-25-24(21)23(19-20)29-22-10-14-26(15-11-22)13-7-17-30(27,28)16-4-2;;/h6,9,12,18-19,22H,3-5,7-8,10-11,13-17H2,1-2H3;2*1H
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n/an/a 29n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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

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)

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


(Saccharomyces cerevisiae)
BDBM50290785
PNG
(CHEMBL406357 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)Cc1ccc2OC(O)Cc2c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H82N8O16/c1-5-27(2)18-28(3)12-10-8-6-7-9-11-13-41(68)55-34-22-32(62)25-54-50(73)46-36(64)16-17-59(46)52(75)45(38(66)24-40(53)67)58-49(72)44(37(65)20-30-14-15-39-31(19-30)21-42(69)76-39)57-48(71)35-23-33(63)26-60(35)51(74)43(29(4)61)56-47(34)70/h14-15,19,27-29,32-38,42-46,61-66,69H,5-13,16-18,20-26H2,1-4H3,(H2,53,67)(H,54,73)(H,55,68)(H,56,70)(H,57,71)(H,58,72)/t27?,28?,29-,32-,33-,34-,35+,36+,37+,38+,42?,43+,44+,45+,46+/m1/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50279593
PNG
(CHEMBL4168811)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc4CCN(C(=O)CN5CCOCC5)c4c3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C31H30N4O5/c1-39-31(38)22-8-10-24-25(17-22)33-30(37)28(24)29(21-5-3-2-4-6-21)32-23-9-7-20-11-12-35(26(20)18-23)27(36)19-34-13-15-40-16-14-34/h2-10,17-18,32H,11-16,19H2,1H3,(H,33,37)/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)

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


(Saccharomyces cerevisiae)
BDBM50279591
PNG
(CHEMBL4172155)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc4CCN(C(=O)Cn5cncn5)c4c3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H24N6O4/c1-39-29(38)20-8-10-22-23(13-20)33-28(37)26(22)27(19-5-3-2-4-6-19)32-21-9-7-18-11-12-35(24(18)14-21)25(36)15-34-17-30-16-31-34/h2-10,13-14,16-17,32H,11-12,15H2,1H3,(H,33,37)/b27-26-
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50279598
PNG
(CHEMBL4173370)
Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc4CCN(C(=O)CN5CC(C)OC(C)C5)c4c3)c3ccccc3)C(=O)Nc2c1
Show InChI InChI=1S/C33H34N4O5/c1-20-17-36(18-21(2)42-20)19-29(38)37-14-13-22-9-11-25(16-28(22)37)34-31(23-7-5-4-6-8-23)30-26-12-10-24(33(40)41-3)15-27(26)35-32(30)39/h4-12,15-16,20-21,34H,13-14,17-19H2,1-3H3,(H,35,39)/b31-30-
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Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50290778
PNG
(CHEMBL414690 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)c(NC(=O)CN)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H84N10O18/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(70)56-31-21-36(68)48(76)60-50(78)43-34(66)16-17-61(43)52(80)41(35(67)22-37(54)69)58-49(77)42(45(73)44(72)28-14-15-33(65)30(19-28)55-39(71)23-53)59-47(75)32-20-29(64)24-62(32)51(79)40(27(4)63)57-46(31)74/h14-15,19,25-27,29,31-32,34-36,40-45,48,63-68,72-73,76H,5-13,16-18,20-24,53H2,1-4H3,(H2,54,69)(H,55,71)(H,56,70)(H,57,74)(H,58,77)(H,59,75)(H,60,78)/t25?,26?,27-,29-,31-,32+,34+,35+,36-,40+,41+,42+,43+,44-,45-,48-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290798
PNG
(CHEMBL268721 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)c(N)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H81N9O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23,51H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50262527
PNG
(CHEMBL4082646)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C26H41N3O3S.2ClH/c1-4-5-9-22-18-23-10-8-13-27-26(23)25(19-22)32-24-11-16-29(17-12-24)15-7-6-14-28-33(30,31)20-21(2)3;;/h8,10,13,18-19,21,24,28H,4-7,9,11-12,14-17,20H2,1-3H3;2*1H
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n/an/a 44n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50341447
PNG
(4-[(4-Chlorophenyl)methyl]-2-({(2R)-1-[4-(4-{[3-(h...)
Show SMILES Clc1ccc(Cc2nn(C[C@H]3CCCN3CCCCc3ccc(OCCCN4CCCCCC4)cc3)c(=O)c3ccccc23)cc1
Show InChI InChI=1/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/s2
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-dofetilide from human ERG expressed in CHOK1 cell membranes incubated for 4 hrs in dark by luminescent assay


Bioorg Med Chem Lett 26: 5855-5859 (2016)


Article DOI: 10.1016/j.bmcl.2016.11.022
BindingDB Entry DOI: 10.7270/Q2DZ0B8Q
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290784
PNG
(CHEMBL413522 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)Cc1ccc(O)c(N)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H81N9O15/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)54-33-21-30(61)24-53-48(72)44-36(64)16-17-58(44)50(74)43(38(66)23-39(52)67)57-47(71)42(37(65)20-29-14-15-35(63)32(51)19-29)56-46(70)34-22-31(62)25-59(34)49(73)41(28(4)60)55-45(33)69/h14-15,19,26-28,30-31,33-34,36-38,41-44,60-66H,5-13,16-18,20-25,51H2,1-4H3,(H2,52,67)(H,53,72)(H,54,68)(H,55,69)(H,56,70)(H,57,71)/t26?,27?,28-,30-,31-,33-,34+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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n/an/a 50n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249217
PNG
(CHEMBL4072929)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2=O)c2cc(no2)-c2ccccc2)CC1
Show InChI InChI=1/C28H29N3O5/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-/s2
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n/an/a 54n/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)

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


(Saccharomyces cerevisiae)
BDBM50154524
PNG
(CHEMBL3775456)
Show SMILES FC(F)(F)Oc1cccc(c1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1/C26H25F3N4O2/c27-26(28,29)35-17-5-3-4-16(12-17)22-14-30-25(33-22)21-13-19-18-6-1-2-7-20(18)31-24(19)23(32-21)15-8-10-34-11-9-15/h1-7,12,14-15,21,23,31-32H,8-11,13H2,(H,30,33)/t21-,23-/s2
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n/an/a 58n/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)
BDBM50290792
PNG
(CHEMBL441213 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)Cc1ccc(O)c(CCO)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H84N8O16/c1-5-28(2)20-29(3)12-10-8-6-7-9-11-13-42(70)55-35-23-33(63)26-54-50(74)46-38(66)16-18-59(46)52(76)45(40(68)25-41(53)69)58-49(73)44(39(67)22-31-14-15-37(65)32(21-31)17-19-61)57-48(72)36-24-34(64)27-60(36)51(75)43(30(4)62)56-47(35)71/h14-15,21,28-30,33-36,38-40,43-46,61-68H,5-13,16-20,22-27H2,1-4H3,(H2,53,69)(H,54,74)(H,55,70)(H,56,71)(H,57,72)(H,58,73)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50262519
PNG
(CHEMBL4080166)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H35N3O3S.2ClH/c1-3-5-8-19-17-20-9-6-12-24-23(20)22(18-19)29-21-10-15-26(16-11-21)14-7-13-25-30(27,28)4-2;;/h6,9,12,17-18,21,25H,3-5,7-8,10-11,13-16H2,1-2H3;2*1H
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50154527
PNG
(CHEMBL3775282)
Show SMILES COc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1/C26H28N4O2/c1-31-18-8-6-16(7-9-18)23-15-27-26(30-23)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)17-10-12-32-13-11-17/h2-9,15,17,22,24,28-29H,10-14H2,1H3,(H,27,30)/t22-,24-/s2
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n/an/a 69n/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)
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 70n/an/an/an/an/an/a



Saint Petersburg State University

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in cell membranes after 4 hrs by fluorescence polarization assay


Bioorg Med Chem 24: 2954-2963 (2016)


Article DOI: 10.1016/j.bmc.2016.04.065
BindingDB Entry DOI: 10.7270/Q2SB47PK
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290797
PNG
(CHEMBL267988 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)cc1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/t25?,26?,27-,30-,31-,32+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290777
PNG
(CHEMBL428264 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)Cc1ccc(O)cc1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O15/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(67)53-34-22-32(61)25-52-48(71)44-36(63)18-19-57(44)50(73)43(38(65)24-39(51)66)56-47(70)42(37(64)21-30-14-16-31(60)17-15-30)55-46(69)35-23-33(62)26-58(35)49(72)41(29(4)59)54-45(34)68/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,66)(H,52,71)(H,53,67)(H,54,68)(H,55,69)(H,56,70)/t27?,28?,29-,32-,33-,34-,35+,36+,37+,38+,41+,42+,43+,44+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50290803
PNG
(CHEMBL407395 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)c(NC(=O)CCN)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C53H86N10O18/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-39(71)57-32-23-37(69)49(77)61-51(79)44-35(67)17-19-62(44)53(81)42(36(68)24-38(55)70)59-50(78)43(46(74)45(73)29-14-15-34(66)31(21-29)56-40(72)16-18-54)60-48(76)33-22-30(65)25-63(33)52(80)41(28(4)64)58-47(32)75/h14-15,21,26-28,30,32-33,35-37,41-46,49,64-69,73-74,77H,5-13,16-20,22-25,54H2,1-4H3,(H2,55,70)(H,56,72)(H,57,71)(H,58,75)(H,59,78)(H,60,76)(H,61,79)/t26?,27?,28-,30-,32-,33+,35+,36+,37-,41+,42+,43+,44+,45-,46-,49-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50262491
PNG
(CHEMBL4079248)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C22H33N3O3S.2ClH/c1-3-5-7-18-16-19-8-6-11-23-22(19)21(17-18)28-20-9-13-25(14-10-20)15-12-24-29(26,27)4-2;;/h6,8,11,16-17,20,24H,3-5,7,9-10,12-15H2,1-2H3;2*1H
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50262495
PNG
(CHEMBL4098917)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C23H34N2O3S.2ClH/c1-3-5-8-19-17-20-9-6-12-24-23(20)22(18-19)28-21-10-14-25(15-11-21)13-7-16-29(26,27)4-2;;/h6,9,12,17-18,21H,3-5,7-8,10-11,13-16H2,1-2H3;2*1H
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n/an/a 76n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50262492
PNG
(CHEMBL4088036)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H37N3O3S.2ClH/c1-3-5-9-20-18-21-10-8-13-25-24(21)23(19-20)30-22-11-16-27(17-12-22)15-7-6-14-26-31(28,29)4-2;;/h8,10,13,18-19,22,26H,3-7,9,11-12,14-17H2,1-2H3;2*1H
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n/an/a 78n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50290793
PNG
(CHEMBL410837 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)Cc1ccc(O)c(C=C)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H82N8O15/c1-6-28(3)20-29(4)14-12-10-8-9-11-13-15-42(69)55-35-23-33(62)26-54-50(73)46-38(65)18-19-59(46)52(75)45(40(67)25-41(53)68)58-49(72)44(39(66)22-31-16-17-37(64)32(7-2)21-31)57-48(71)36-24-34(63)27-60(36)51(74)43(30(5)61)56-47(35)70/h7,16-17,21,28-30,33-36,38-40,43-46,61-67H,2,6,8-15,18-20,22-27H2,1,3-5H3,(H2,53,68)(H,54,73)(H,55,69)(H,56,70)(H,57,71)(H,58,72)/t28?,29?,30-,33-,34-,35-,36+,38+,39+,40+,43+,44+,45+,46+/m1/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
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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n/an/a 83n/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)
BDBM50154517
PNG
(CHEMBL3775284)
Show SMILES C1CC(CCO1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1csc2ccccc12
Show InChI InChI=1/C27H26N4OS/c1-3-7-21-17(5-1)19-13-22(30-25(26(19)29-21)16-9-11-32-12-10-16)27-28-14-23(31-27)20-15-33-24-8-4-2-6-18(20)24/h1-8,14-16,22,25,29-30H,9-13H2,(H,28,31)/t22-,25-/s2
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n/an/a 87n/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)
BDBM50262538
PNG
(CHEMBL4059750)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S.2ClH/c1-3-5-9-21-19-22-10-8-13-26-25(22)24(20-21)31-23-11-16-28(17-12-23)15-7-6-14-27-32(29,30)18-4-2;;/h8,10,13,19-20,23,27H,3-7,9,11-12,14-18H2,1-2H3;2*1H
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50290796
PNG
(CHEMBL439260 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)c(NC(C)=O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C52H83N9O18/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-39(70)55-32-22-37(68)48(75)59-50(77)43-35(66)17-18-60(43)52(79)41(36(67)23-38(53)69)57-49(76)42(45(72)44(71)29-15-16-34(65)31(20-29)54-28(5)63)58-47(74)33-21-30(64)24-61(33)51(78)40(27(4)62)56-46(32)73/h15-16,20,25-27,30,32-33,35-37,40-45,48,62,64-68,71-72,75H,6-14,17-19,21-24H2,1-5H3,(H2,53,69)(H,54,63)(H,55,70)(H,56,73)(H,57,76)(H,58,74)(H,59,77)/t25?,26?,27-,30-,32-,33+,35+,36+,37-,40+,41+,42+,43+,44-,45-,48-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50262496
PNG
(CHEMBL4102287)
Show SMILES Cl.Cl.CCCCc1cc(OC2CCN(CCCS(=O)(=O)C(C)C)CC2)c2ncccc2c1
Show InChI InChI=1S/C24H36N2O3S.2ClH/c1-4-5-8-20-17-21-9-6-12-25-24(21)23(18-20)29-22-10-14-26(15-11-22)13-7-16-30(27,28)19(2)3;;/h6,9,12,17-19,22H,4-5,7-8,10-11,13-16H2,1-3H3;2*1H
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n/an/a 91n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50262536
PNG
(CHEMBL4063163)
Show SMILES CCCCc1cc(OC2CCN(CCCCS(=O)(=O)NCCC)CC2)c2ncccc2c1
Show InChI InChI=1S/C25H39N3O3S/c1-3-5-9-21-19-22-10-8-14-26-25(22)24(20-21)31-23-11-16-28(17-12-23)15-6-7-18-32(29,30)27-13-4-2/h8,10,14,19-20,23,27H,3-7,9,11-13,15-18H2,1-2H3
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n/an/a 95n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence...


Bioorg Med Chem Lett 27: 4914-4919 (2017)

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


(Saccharomyces cerevisiae)
BDBM50290801
PNG
(CHEMBL384968 | Pneumocandin analogue)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](O)[C@H](O)c1ccc(O)c(I)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79IN8O17/c1-5-24(2)18-25(3)12-10-8-6-7-9-11-13-37(67)53-30-21-35(65)46(72)57-48(74)41-33(63)16-17-58(41)50(76)39(34(64)22-36(52)66)55-47(73)40(43(69)42(68)27-14-15-32(62)29(51)19-27)56-45(71)31-20-28(61)23-59(31)49(75)38(26(4)60)54-44(30)70/h14-15,19,24-26,28,30-31,33-35,38-43,46,60-65,68-69,72H,5-13,16-18,20-23H2,1-4H3,(H2,52,66)(H,53,67)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t24?,25?,26-,28-,30-,31+,33+,34+,35-,38+,39+,40+,41+,42-,43-,46-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.


Bioorg Med Chem Lett 7: 2879-2884 (1997)


Article DOI: 10.1016/S0960-894X(97)10107-X
BindingDB Entry DOI: 10.7270/Q2D79BDP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154866
PNG
(CHEMBL3774534 | US10273244, Example 86)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1
Show InChI InChI=1/C23H26F3N7S/c1-31-21(16-7-9-27-28-13-16)29-30-22(31)34-12-2-10-32-14-17-8-11-33(20(17)15-32)19-5-3-18(4-6-19)23(24,25)26/h3-7,9,13,17,20H,2,8,10-12,14-15H2,1H3
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay


Bioorg Med Chem 24: 1619-36 (2016)


Article DOI: 10.1016/j.bmc.2016.02.031
BindingDB Entry DOI: 10.7270/Q29P33JV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154863
PNG
(CHEMBL3775256 | US10273244, Example 162)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1nccs1
Show InChI InChI=1/C22H25F3N6S2/c1-29-19(20-26-8-12-32-20)27-28-21(29)33-11-2-9-30-13-15-7-10-31(18(15)14-30)17-5-3-16(4-6-17)22(23,24)25/h3-6,8,12,15,18H,2,7,9-11,13-14H2,1H3
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay


Bioorg Med Chem 24: 1619-36 (2016)


Article DOI: 10.1016/j.bmc.2016.02.031
BindingDB Entry DOI: 10.7270/Q29P33JV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154862
PNG
(CHEMBL3775482 | US10273244, Example 163)
Show SMILES Cc1cc(on1)-c1nnc(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)n1C
Show InChI InChI=1/C23H27F3N6OS/c1-15-12-20(33-29-15)21-27-28-22(30(21)2)34-11-3-9-31-13-16-8-10-32(19(16)14-31)18-6-4-17(5-7-18)23(24,25)26/h4-7,12,16,19H,3,8-11,13-14H2,1-2H3
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay


Bioorg Med Chem 24: 1619-36 (2016)


Article DOI: 10.1016/j.bmc.2016.02.031
BindingDB Entry DOI: 10.7270/Q29P33JV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154860
PNG
(CHEMBL3774490 | US10273244, Example 153)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccncc1
Show InChI InChI=1/C24H27F3N6S/c1-31-22(17-7-10-28-11-8-17)29-30-23(31)34-14-2-12-32-15-18-9-13-33(21(18)16-32)20-5-3-19(4-6-20)24(25,26)27/h3-8,10-11,18,21H,2,9,12-16H2,1H3
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay


Bioorg Med Chem 24: 1619-36 (2016)


Article DOI: 10.1016/j.bmc.2016.02.031
BindingDB Entry DOI: 10.7270/Q29P33JV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50154896
PNG
(CHEMBL3774462 | US10273244, Example 51)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1C1CCCC1
Show InChI InChI=1/C24H32F3N5S/c1-30-22(17-5-2-3-6-17)28-29-23(30)33-14-4-12-31-15-18-11-13-32(21(18)16-31)20-9-7-19(8-10-20)24(25,26)27/h7-10,17-18,21H,2-6,11-16H2,1H3
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG tail current expressed in HEK293 cells after 5 mins by patch clamp assay


Bioorg Med Chem 24: 1619-36 (2016)


Article DOI: 10.1016/j.bmc.2016.02.031
BindingDB Entry DOI: 10.7270/Q29P33JV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50192242
PNG
(CHEMBL3922535 | US10239870, Example 177)
Show SMILES Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(cc3)C(F)(F)F)C2)nnc1-c1ccc(nc1)C#N
Show InChI InChI=1/C25H25F3N6S/c1-33-22(18-5-8-20(14-29)30-15-18)31-32-23(33)35-12-2-10-34-11-9-24(16-34)13-21(24)17-3-6-19(7-4-17)25(26,27)28/h3-8,15,21H,2,9-13,16H2,1H3/t21-,24+/s2
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Aptuit s.r.l

Curated by ChEMBL


Assay Description
Inhibition of human ERG transfected in HEK293 cells assessed as reduction in tail current by patch clamp assay


J Med Chem 59: 8549-76 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00972
BindingDB Entry DOI: 10.7270/Q2SQ9298
More data for this
Ligand-Target Pair
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