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Compile Data Set for Download or QSAR

Found 355 hits of ic50 data for polymerid = 50001251   
Target
(Institution)
LigandTarget
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)
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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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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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)

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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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)

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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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)

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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Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 59: 194-205 (2016)

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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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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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)

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


(Saccharomyces cerevisiae)
BDBM50154895
PNG
(CHEMBL3775534)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2cccc(c2)C#N)n1C
Show InChI InChI=1/C23H27N7OS/c1-16-21(31-15-25-16)22-26-27-23(28(22)2)32-10-4-8-29-13-18-7-9-30(20(18)14-29)19-6-3-5-17(11-19)12-24/h3,5-6,11,15,18,20H,4,7-10,13-14H2,1-2H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154867
PNG
(CHEMBL3775810)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccncn1
Show InChI InChI=1/C23H26F3N7S/c1-31-21(19-7-9-27-15-28-19)29-30-22(31)34-12-2-10-32-13-16-8-11-33(20(16)14-32)18-5-3-17(4-6-18)23(24,25)26/h3-7,9,15-16,20H,2,8,10-14H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154866
PNG
(CHEMBL3774534)
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)

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


(Saccharomyces cerevisiae)
BDBM50154863
PNG
(CHEMBL3775256)
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)

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


(Saccharomyces cerevisiae)
BDBM50154862
PNG
(CHEMBL3775482)
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)

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


(Saccharomyces cerevisiae)
BDBM50154860
PNG
(CHEMBL3774490)
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)

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


(Saccharomyces cerevisiae)
BDBM50290775
PNG
(CHEMBL415669 | 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(I)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H79IN8O15/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,5-13,16-18,20-25H2,1-4H3,(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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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)

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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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)

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


(Saccharomyces cerevisiae)
BDBM50290791
PNG
(CHEMBL408285 | 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(O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C50H80N8O16/c1-5-26(2)18-27(3)12-10-8-6-7-9-11-13-40(68)53-32-21-30(60)24-52-48(72)44-35(63)16-17-57(44)50(74)43(38(66)23-39(51)67)56-47(71)42(37(65)20-29-14-15-34(62)36(64)19-29)55-46(70)33-22-31(61)25-58(33)49(73)41(28(4)59)54-45(32)69/h14-15,19,26-28,30-33,35,37-38,41-44,59-66H,5-13,16-18,20-25H2,1-4H3,(H2,51,67)(H,52,72)(H,53,68)(H,54,69)(H,55,70)(H,56,71)/t26?,27?,28-,30-,31-,32-,33+,35+,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)

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


(Saccharomyces cerevisiae)
BDBM50154901
PNG
(CHEMBL3775395)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2ccc(OC(F)(F)F)cc2)n1C
Show InChI InChI=1/C23H27F3N6O2S/c1-15-20(33-14-27-15)21-28-29-22(30(21)2)35-11-3-9-31-12-16-8-10-32(19(16)13-31)17-4-6-18(7-5-17)34-23(24,25)26/h4-7,14,16,19H,3,8-13H2,1-2H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154894
PNG
(CHEMBL3775338)
Show SMILES Cc1ncoc1-c1nnc(SCCCN2CC3CCN(C3C2)c2cc(Cl)cc(Cl)c2)n1C
Show InChI InChI=1/C22H26Cl2N6OS/c1-14-20(31-13-25-14)21-26-27-22(28(21)2)32-7-3-5-29-11-15-4-6-30(19(15)12-29)18-9-16(23)8-17(24)10-18/h8-10,13,15,19H,3-7,11-12H2,1-2H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154890
PNG
(CHEMBL3774425)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2cccc(c2)C(F)(F)F)nnc1-c1cnccn1
Show InChI InChI=1/C23H26F3N7S/c1-31-21(19-13-27-7-8-28-19)29-30-22(31)34-11-3-9-32-14-16-6-10-33(20(16)15-32)18-5-2-4-17(12-18)23(24,25)26/h2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154879
PNG
(CHEMBL3775386)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(OC(F)(F)F)cc2)nnc1-c1cnccn1
Show InChI InChI=1/C23H26F3N7OS/c1-31-21(19-13-27-8-9-28-19)29-30-22(31)35-12-2-10-32-14-16-7-11-33(20(16)15-32)17-3-5-18(6-4-17)34-23(24,25)26/h3-6,8-9,13,16,20H,2,7,10-12,14-15H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154875
PNG
(CHEMBL3775667)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2cccc(c2)C#N)nnc1-c1cnccn1
Show InChI InChI=1/C23H26N8S/c1-29-22(20-14-25-7-8-26-20)27-28-23(29)32-11-3-9-30-15-18-6-10-31(21(18)16-30)19-5-2-4-17(12-19)13-24/h2,4-5,7-8,12,14,18,21H,3,6,9-11,15-16H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154898
PNG
(CHEMBL3774431)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(F)cc2)nnc1C1CCCCC1
Show InChI InChI=1/C24H34FN5S/c1-28-23(18-6-3-2-4-7-18)26-27-24(28)31-15-5-13-29-16-19-12-14-30(22(19)17-29)21-10-8-20(25)9-11-21/h8-11,18-19,22H,2-7,12-17H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154897
PNG
(CHEMBL3774463)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1C1CCCCC1
Show InChI InChI=1/C25H34F3N5S/c1-31-23(18-6-3-2-4-7-18)29-30-24(31)34-15-5-13-32-16-19-12-14-33(22(19)17-32)21-10-8-20(9-11-21)25(26,27)28/h8-11,18-19,22H,2-7,12-17H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154896
PNG
(CHEMBL3774462)
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)

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


(Saccharomyces cerevisiae)
BDBM50154530
PNG
(CHEMBL3774791)
Show SMILES Cc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1/C26H28N4O/c1-16-6-8-17(9-7-16)23-15-27-26(30-23)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)18-10-12-31-13-11-18/h2-9,15,18,22,24,28-29H,10-14H2,1H3,(H,27,30)/t22-,24-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50290782
PNG
(CHEMBL385665 | 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(CC=C)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C53H84N8O15/c1-6-14-33-22-32(17-18-38(33)65)23-40(67)45-50(73)59-46(41(68)26-42(54)69)53(76)60-20-19-39(66)47(60)51(74)55-27-34(63)24-36(56-43(70)16-13-11-9-8-10-12-15-30(4)21-29(3)7-2)48(71)57-44(31(5)62)52(75)61-28-35(64)25-37(61)49(72)58-45/h6,17-18,22,29-31,34-37,39-41,44-47,62-68H,1,7-16,19-21,23-28H2,2-5H3,(H2,54,69)(H,55,74)(H,56,70)(H,57,71)(H,58,72)(H,59,73)/t29?,30?,31-,34-,35-,36-,37+,39+,40+,41+,44+,45+,46+,47+/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)

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


(Saccharomyces cerevisiae)
BDBM50154861
PNG
(CHEMBL3775604)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1cccnc1
Show InChI InChI=1/C24H27F3N6S/c1-31-22(17-4-2-10-28-14-17)29-30-23(31)34-13-3-11-32-15-18-9-12-33(21(18)16-32)20-7-5-19(6-8-20)24(25,26)27/h2,4-8,10,14,18,21H,3,9,11-13,15-16H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154853
PNG
(CHEMBL3775243)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1N1CCOCC1
Show InChI InChI=1/C23H31F3N6OS/c1-29-21(31-10-12-33-13-11-31)27-28-22(29)34-14-2-8-30-15-17-7-9-32(20(17)16-30)19-5-3-18(4-6-19)23(24,25)26/h3-6,17,20H,2,7-16H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154851
PNG
(CHEMBL3774683)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1cnccn1
Show InChI InChI=1/C23H26F3N7S/c1-31-21(19-13-27-8-9-28-19)29-30-22(31)34-12-2-10-32-14-16-7-11-33(20(16)15-32)18-5-3-17(4-6-18)23(24,25)26/h3-6,8-9,13,16,20H,2,7,10-12,14-15H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154865
PNG
(CHEMBL3775583)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1cccnn1
Show InChI InChI=1/C23H26F3N7S/c1-31-21(19-4-2-10-27-28-19)29-30-22(31)34-13-3-11-32-14-16-9-12-33(20(16)15-32)18-7-5-17(6-8-18)23(24,25)26/h2,4-8,10,16,20H,3,9,11-15H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50154878
PNG
(CHEMBL3774895)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2cccc(OC(F)(F)F)c2)nnc1-c1cnccn1
Show InChI InChI=1/C23H26F3N7OS/c1-31-21(19-13-27-7-8-28-19)29-30-22(31)35-11-3-9-32-14-16-6-10-33(20(16)15-32)17-4-2-5-18(12-17)34-23(24,25)26/h2,4-5,7-8,12-13,16,20H,3,6,9-11,14-15H2,1H3
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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)

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


(Saccharomyces cerevisiae)
BDBM50157879
PNG
(CHEMBL1614712)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@@H]1C[C@H](CN2CCC2)C1
Show InChI InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG by dofetilide binding assay


Bioorg Med Chem Lett 26: 2065-7 (2016)

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


(Saccharomyces cerevisiae)
BDBM50154525
PNG
(CHEMBL3775316)
Show SMILES FC(F)(F)Oc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1/C26H25F3N4O2/c27-26(28,29)35-17-7-5-15(6-8-17)22-14-30-25(33-22)21-13-19-18-3-1-2-4-20(18)31-24(19)23(32-21)16-9-11-34-12-10-16/h1-8,14,16,21,23,31-32H,9-13H2,(H,30,33)/t21-,23-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50154536
PNG
(CHEMBL3775580)
Show SMILES C1CCC(CC1)c1c[nH]c(n1)C1Cc2c([nH]c3ccccc23)C(N1)C1CCOCC1
Show InChI InChI=1/C25H32N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h4-5,8-9,15-17,21,23,27-28H,1-3,6-7,10-14H2,(H,26,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50154531
PNG
(CHEMBL3774866)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(n1)[C@H]1Cc2c([nH]c3ccccc23)[C@H](N1)C1CCOCC1
Show InChI InChI=1/C25H25ClN4O/c26-17-7-5-15(6-8-17)22-14-27-25(30-22)21-13-19-18-3-1-2-4-20(18)28-24(19)23(29-21)16-9-11-31-12-10-16/h1-8,14,16,21,23,28-29H,9-13H2,(H,27,30)/t21-,23-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50154519
PNG
(CHEMBL3774626)
Show SMILES C1CC(CCO1)[C@H]1N[C@H](Cc2c1[nH]c1ccccc21)c1nc(c[nH]1)-c1ccsc1
Show InChI InChI=1/C23H24N4OS/c1-2-4-18-16(3-1)17-11-19(23-24-12-20(27-23)15-7-10-29-13-15)26-21(22(17)25-18)14-5-8-28-9-6-14/h1-4,7,10,12-14,19,21,25-26H,5-6,8-9,11H2,(H,24,27)/t19-,21-/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


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

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


(Saccharomyces cerevisiae)
BDBM50290780
PNG
(CHEMBL412195 | 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)CCC(O)=O)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C54H85N9O20/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-39(71)57-32-23-37(69)50(79)61-52(81)45-35(67)18-19-62(45)54(83)43(36(68)24-38(55)70)59-51(80)44(47(76)46(75)29-14-15-34(66)31(21-29)56-40(72)16-17-41(73)74)60-49(78)33-22-30(65)25-63(33)53(82)42(28(4)64)58-48(32)77/h14-15,21,26-28,30,32-33,35-37,42-47,50,64-69,75-76,79H,5-13,16-20,22-25H2,1-4H3,(H2,55,70)(H,56,72)(H,57,71)(H,58,77)(H,59,80)(H,60,78)(H,61,81)(H,73,74)/t26?,27?,28-,30-,32-,33+,35+,36+,37-,42+,43+,44+,45+,46-,47-,50-/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)

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


(Saccharomyces cerevisiae)
BDBM50290788
PNG
(CHEMBL438185 | 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\C(=O)OC)c1)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C54H84N8O17/c1-6-29(2)21-30(3)13-11-9-7-8-10-12-14-43(71)57-36-24-34(64)27-56-52(76)48-39(67)19-20-61(48)54(78)47(41(69)26-42(55)70)60-51(75)46(40(68)23-32-15-17-38(66)33(22-32)16-18-44(72)79-5)59-50(74)37-25-35(65)28-62(37)53(77)45(31(4)63)58-49(36)73/h15-18,22,29-31,34-37,39-41,45-48,63-69H,6-14,19-21,23-28H2,1-5H3,(H2,55,70)(H,56,76)(H,57,71)(H,58,73)(H,59,74)(H,60,75)/b18-16+/t29?,30?,31-,34-,35-,36-,37+,39+,40+,41+,45+,46+,47+,48+/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)

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


(Saccharomyces cerevisiae)
BDBM50154859
PNG
(CHEMBL3775554)
Show SMILES Cn1c(SCCCN2CC3CCN(C3C2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccccn1
Show InChI InChI=1/C24H27F3N6S/c1-31-22(20-5-2-3-11-28-20)29-30-23(31)34-14-4-12-32-15-17-10-13-33(21(17)16-32)19-8-6-18(7-9-19)24(25,26)27/h2-3,5-9,11,17,21H,4,10,12-16H2,1H3
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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)

More data for this
Ligand-Target Pair
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