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Compile Data Set for Download or QSAR

Found 79 hits Enz. Inhib. hit(s) with Target = 'IRE1α' AND taxid = 9606   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
IRE1α


(Homo sapiens (Human))
BDBM50242742
PNG
(5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL...)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1
Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
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n/an/a 65n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM50062357
PNG
(AP26113 | CHEMBL3397300)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1)N1CCC(CC1)N(C)C
Show InChI InChI=1S/C26H34ClN6O2P/c1-32(2)18-12-14-33(15-13-18)19-10-11-21(23(16-19)35-3)30-26-28-17-20(27)25(31-26)29-22-8-6-7-9-24(22)36(4,5)34/h6-11,16-18H,12-15H2,1-5H3,(H2,28,29,30,31)
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n/an/a 66n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192721
PNG
(KIRA analog, 3)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H23F3N6O/c1-27(11-12-27)25-36-22(23-24(32)33-13-14-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(15-17)28(29,30)31/h2-10,13-15H,11-12H2,1H3,(H2,32,33)(H2,34,35,38)
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n/an/a 90n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192731
PNG
(KIRA analog, 13)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H23FN6O/c1-27(11-12-27)25-33-22(23-24(29)30-13-14-34(23)25)20-9-10-21(19-8-3-2-7-18(19)20)32-26(35)31-17-6-4-5-16(28)15-17/h2-10,13-15H,11-12H2,1H3,(H2,29,30)(H2,31,32,35)
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n/an/a 110n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192751
PNG
(AT9283)
Show SMILES O=C(NC1CC1)Nc1cc(n[nH]1)-c1nc2ccc(CN3CCOCC3)cc2[nH]1
Show InChI InChI=1S/C19H23N7O2/c27-19(20-13-2-3-13)23-17-10-16(24-25-17)18-21-14-4-1-12(9-15(14)22-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,21,22)(H3,20,23,24,25,27)
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n/an/a 110n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192720
PNG
(KIRA analog, 2)
Show SMILES CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H25F3N6O/c1-27(2,3)25-36-22(23-24(32)33-13-14-37(23)25)20-11-12-21(19-10-5-4-9-18(19)20)35-26(38)34-17-8-6-7-16(15-17)28(29,30)31/h4-15H,1-3H3,(H2,32,33)(H2,34,35,38)
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n/an/a 120n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192721
PNG
(KIRA analog, 3)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H23F3N6O/c1-27(11-12-27)25-36-22(23-24(32)33-13-14-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(15-17)28(29,30)31/h2-10,13-15H,11-12H2,1H3,(H2,32,33)(H2,34,35,38)
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n/an/a 140n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192734
PNG
(KIRA analog, 16)
Show SMILES CSc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6OS/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 140n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192720
PNG
(KIRA analog, 2)
Show SMILES CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H25F3N6O/c1-27(2,3)25-36-22(23-24(32)33-13-14-37(23)25)20-11-12-21(19-10-5-4-9-18(19)20)35-26(38)34-17-8-6-7-16(15-17)28(29,30)31/h4-15H,1-3H3,(H2,32,33)(H2,34,35,38)
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n/an/a 170n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192739
PNG
(KIRA analog, 21)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2)CC1
Show InChI InChI=1S/C33H36N8O/c1-33(13-14-33)31-38-28(29-30(34)35-15-16-41(29)31)26-11-12-27(25-6-4-3-5-24(25)26)37-32(42)36-23-9-7-22(8-10-23)21-40-19-17-39(2)18-20-40/h3-12,15-16H,13-14,17-21H2,1-2H3,(H2,34,35)(H2,36,37,42)
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n/an/a 170n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192722
PNG
(KIRA analog, 4)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CCC1
Show InChI InChI=1S/C28H23F3N6O/c29-28(30,31)17-7-4-8-18(15-17)34-27(38)35-22-12-11-21(19-9-1-2-10-20(19)22)23-24-25(32)33-13-14-37(24)26(36-23)16-5-3-6-16/h1-2,4,7-16H,3,5-6H2,(H2,32,33)(H2,34,35,38)
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n/an/a 180n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192730
PNG
(KIRA analog, 12)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3ccccc3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H24N6O/c1-27(13-14-27)25-32-22(23-24(28)29-15-16-33(23)25)20-11-12-21(19-10-6-5-9-18(19)20)31-26(34)30-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H2,28,29)(H2,30,31,34)
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n/an/a 190n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192738
PNG
(KIRA analog, 20)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C34H35F3N8O/c1-33(11-12-33)31-42-28(29-30(38)39-13-14-45(29)31)25-9-10-27(24-6-4-3-5-23(24)25)41-32(46)40-22-8-7-21(26(19-22)34(35,36)37)20-44-17-15-43(2)16-18-44/h3-10,13-14,19H,11-12,15-18,20H2,1-2H3,(H2,38,39)(H2,40,41,46)
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n/an/a 190n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192731
PNG
(KIRA analog, 13)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H23FN6O/c1-27(11-12-27)25-33-22(23-24(29)30-13-14-34(23)25)20-9-10-21(19-8-3-2-7-18(19)20)32-26(35)31-17-6-4-5-16(28)15-17/h2-10,13-15H,11-12H2,1H3,(H2,29,30)(H2,31,32,35)
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n/an/a 220n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192732
PNG
(KIRA analog, 14)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6O/c1-17-6-5-7-18(16-17)31-27(35)32-22-11-10-21(19-8-3-4-9-20(19)22)23-24-25(29)30-14-15-34(24)26(33-23)28(2)12-13-28/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192723
PNG
(KIRA analog, 5)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CC1
Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)16-4-3-5-17(14-16)33-26(37)34-21-11-10-20(18-6-1-2-7-19(18)21)22-23-24(31)32-12-13-36(23)25(35-22)15-8-9-15/h1-7,10-15H,8-9H2,(H2,31,32)(H2,33,34,37)
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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192732
PNG
(KIRA analog, 14)
Show SMILES Cc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6O/c1-17-6-5-7-18(16-17)31-27(35)32-22-11-10-21(19-8-3-4-9-20(19)22)23-24-25(29)30-14-15-34(24)26(33-23)28(2)12-13-28/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 270n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192735
PNG
(KIRA analog, 17)
Show SMILES COc1cc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-28(9-10-28)26-37-23(24-25(33)34-11-12-38(24)26)21-7-8-22(20-6-4-3-5-19(20)21)36-27(39)35-17-13-16(29(30,31)32)14-18(15-17)40-2/h3-8,11-15H,9-10H2,1-2H3,(H2,33,34)(H2,35,36,39)
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n/an/a 290n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192733
PNG
(KIRA analog, 15)
Show SMILES COc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6O2/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 310n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192734
PNG
(KIRA analog, 16)
Show SMILES CSc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6OS/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 320n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192733
PNG
(KIRA analog, 15)
Show SMILES COc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H26N6O2/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 330n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192724
PNG
(KIRA analog, 6)
Show SMILES CC1(COC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H23F3N6O2/c1-27(14-39-15-27)25-36-22(23-24(32)33-11-12-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(13-17)28(29,30)31/h2-13H,14-15H2,1H3,(H2,32,33)(H2,34,35,38)
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n/an/a 330n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192739
PNG
(KIRA analog, 21)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2)CC1
Show InChI InChI=1S/C33H36N8O/c1-33(13-14-33)31-38-28(29-30(34)35-15-16-41(29)31)26-11-12-27(25-6-4-3-5-24(25)26)37-32(42)36-23-9-7-22(8-10-23)21-40-19-17-39(2)18-20-40/h3-12,15-16H,13-14,17-21H2,1-2H3,(H2,34,35)(H2,36,37,42)
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n/an/a 340n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192725
PNG
(KIRA analog, 7)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)c2c(N)nccn12
Show InChI InChI=1S/C24H20F4N6O/c1-23(7-8-23)21-33-18(19-20(29)30-9-10-34(19)21)16-6-5-15(12-17(16)25)32-22(35)31-14-4-2-3-13(11-14)24(26,27)28/h2-6,9-12H,7-8H2,1H3,(H2,29,30)(H2,31,32,35)
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n/an/a 390n/an/an/an/an/an/a



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Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192738
PNG
(KIRA analog, 20)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C34H35F3N8O/c1-33(11-12-33)31-42-28(29-30(38)39-13-14-45(29)31)25-9-10-27(24-6-4-3-5-23(24)25)41-32(46)40-22-8-7-21(26(19-22)34(35,36)37)20-44-17-15-43(2)16-18-44/h3-10,13-14,19H,11-12,15-18,20H2,1-2H3,(H2,38,39)(H2,40,41,46)
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n/an/a 420n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192730
PNG
(KIRA analog, 12)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3ccccc3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H24N6O/c1-27(13-14-27)25-32-22(23-24(28)29-15-16-33(23)25)20-11-12-21(19-10-6-5-9-18(19)20)31-26(34)30-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H2,28,29)(H2,30,31,34)
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n/an/a 430n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192723
PNG
(KIRA analog, 5)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CC1
Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)16-4-3-5-17(14-16)33-26(37)34-21-11-10-20(18-6-1-2-7-19(18)21)22-23-24(31)32-12-13-36(23)25(35-22)15-8-9-15/h1-7,10-15H,8-9H2,(H2,31,32)(H2,33,34,37)
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n/an/a 480n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192722
PNG
(KIRA analog, 4)
Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CCC1
Show InChI InChI=1S/C28H23F3N6O/c29-28(30,31)17-7-4-8-18(15-17)34-27(38)35-22-12-11-21(19-9-1-2-10-20(19)22)23-24-25(32)33-13-14-37(24)26(36-23)16-5-3-6-16/h1-2,4,7-16H,3,5-6H2,(H2,32,33)(H2,34,35,38)
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n/an/a 510n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192736
PNG
(KIRA analog, 18)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cc(F)cc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H22F4N6O/c1-27(8-9-27)25-37-22(23-24(33)34-10-11-38(23)25)20-6-7-21(19-5-3-2-4-18(19)20)36-26(39)35-17-13-15(28(30,31)32)12-16(29)14-17/h2-7,10-14H,8-9H2,1H3,(H2,33,34)(H2,35,36,39)
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n/an/a 610n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM50389803
PNG
(AZD7762 | CHEMBL2041933)
Show SMILES NC(=O)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)-c1cccc(F)c1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 650n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192735
PNG
(KIRA analog, 17)
Show SMILES COc1cc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)cc(c1)C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-28(9-10-28)26-37-23(24-25(33)34-11-12-38(24)26)21-7-8-22(20-6-4-3-5-19(20)21)36-27(39)35-17-13-16(29(30,31)32)14-18(15-17)40-2/h3-8,11-15H,9-10H2,1-2H3,(H2,33,34)(H2,35,36,39)
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n/an/a 660n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192724
PNG
(KIRA analog, 6)
Show SMILES CC1(COC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H23F3N6O2/c1-27(14-39-15-27)25-36-22(23-24(32)33-11-12-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(13-17)28(29,30)31/h2-13H,14-15H2,1H3,(H2,32,33)(H2,34,35,38)
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n/an/a 680n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192752
PNG
(AZD3463)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(n1)-c1c[nH]c2ccccc12)N1CCC(N)CC1
Show InChI InChI=1S/C24H25ClN6O/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30)
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n/an/a 710n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM16018
PNG
(14,15-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexa...)
Show SMILES O=C1c2ccccc2-c2n[nH]c3cccc1c23
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
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n/an/a 720n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192753
PNG
(Hesperadin)
Show SMILES CCS(=O)(=O)Nc1ccc2NC(=O)\C(=C(/Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
Show InChI InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-
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n/an/a 780n/an/an/an/an/an/a



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Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM185149
PNG
(1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol...)
Show SMILES CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Show InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
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n/an/a 790n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192725
PNG
(KIRA analog, 7)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)c2c(N)nccn12
Show InChI InChI=1S/C24H20F4N6O/c1-23(7-8-23)21-33-18(19-20(29)30-9-10-34(19)21)16-6-5-15(12-17(16)25)32-22(35)31-14-4-2-3-13(11-14)24(26,27)28/h2-6,9-12H,7-8H2,1H3,(H2,29,30)(H2,31,32,35)
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n/an/a 850n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM50334594
PNG
(2-(5-chloro-2-(2-methoxy-4-morpholinophenylamino)p...)
Show SMILES CNC(=O)c1ccccc1Nc1nc(Nc2ccc(cc2OC)N2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
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n/an/a 860n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192754
PNG
(PRT062607)
Show SMILES N[C@H]1CCCCC1Nc1ncc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1
Show InChI InChI=1/C19H23N9O/c20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27)/t15-,16?/s2
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n/an/a 920n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192736
PNG
(KIRA analog, 18)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cc(F)cc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C28H22F4N6O/c1-27(8-9-27)25-37-22(23-24(33)34-10-11-38(23)25)20-6-7-21(19-5-3-2-4-18(19)20)36-26(39)35-17-13-15(28(30,31)32)12-16(29)14-17/h2-7,10-14H,8-9H2,1H3,(H2,33,34)(H2,35,36,39)
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n/an/a 940n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192728
PNG
(KIRA analog, 10)
Show SMILES Cc1c(C)c(ccc1NC(=O)Nc1cccc(c1)C(F)(F)F)-c1nc(n2ccnc(N)c12)C1(C)CC1
Show InChI InChI=1S/C26H25F3N6O/c1-14-15(2)19(33-24(36)32-17-6-4-5-16(13-17)26(27,28)29)8-7-18(14)20-21-22(30)31-11-12-35(21)23(34-20)25(3)9-10-25/h4-8,11-13H,9-10H2,1-3H3,(H2,30,31)(H2,32,33,36)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192719
PNG
(KIRA analog, 1)
Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM50130725
PNG
(3-(3-Chloro-4-hydroxy-phenylamino)-4-(2-nitro-phen...)
Show SMILES Oc1ccc(NC2=C(C(=O)NC2=O)c2ccccc2[N+]([O-])=O)cc1Cl
Show InChI InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM60931
PNG
(KIRA analog, 8)
Show SMILES Cc1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1-c1nc(n2ccnc(N)c12)C1(C)CC1
Show InChI InChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192737
PNG
(KIRA analog, 19)
Show SMILES CNS(=O)(=O)c1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H27N7O3S/c1-28(12-13-28)26-34-23(24-25(29)31-14-15-35(24)26)21-10-11-22(20-9-4-3-8-19(20)21)33-27(36)32-17-6-5-7-18(16-17)39(37,38)30-2/h3-11,14-16,30H,12-13H2,1-2H3,(H2,29,31)(H2,32,33,36)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192719
PNG
(KIRA analog, 1)
Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192743
PNG
(KIRA analog, 25)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)NC3CCCCC3)c3ccccc23)c2c(N)nccn12
Show InChI InChI=1S/C27H30N6O/c1-27(13-14-27)25-32-22(23-24(28)29-15-16-33(23)25)20-11-12-21(19-10-6-5-9-18(19)20)31-26(34)30-17-7-3-2-4-8-17/h5-6,9-12,15-17H,2-4,7-8,13-14H2,1H3,(H2,28,29)(H2,30,31,34)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192737
PNG
(KIRA analog, 19)
Show SMILES CNS(=O)(=O)c1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1
Show InChI InChI=1S/C28H27N7O3S/c1-28(12-13-28)26-34-23(24-25(29)31-14-15-35(24)26)21-10-11-22(20-9-4-3-8-19(20)21)33-27(36)32-17-6-5-7-18(16-17)39(37,38)30-2/h3-11,14-16,30H,12-13H2,1-2H3,(H2,29,31)(H2,32,33,36)
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM192727
PNG
(KIRA analog, 9)
Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)c2c(N)nccn12
Show InChI InChI=1S/C24H20ClF3N6O/c1-23(7-8-23)21-33-18(19-20(29)30-9-10-34(19)21)16-6-5-15(12-17(16)25)32-22(35)31-14-4-2-3-13(11-14)24(26,27)28/h2-6,9-12H,7-8H2,1H3,(H2,29,30)(H2,31,32,35)
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Washington



Assay Description
5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
IRE1α


(Homo sapiens (Human))
BDBM60931
PNG
(KIRA analog, 8)
Show SMILES Cc1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1-c1nc(n2ccnc(N)c12)C1(C)CC1
Show InChI InChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Washington



Assay Description
Inhibitors (initial concentration 10 or 60 μM, three-fold serial dilutions) were incubated with IRE1α* in cleavage buffer (20 mM HEPES at p...


ACS Chem Biol 11: 2195-205 (2016)

More data for this
Ligand-Target Pair
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