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Found 636 hits Enz. Inhib. hit(s) with Target = 'Inositol-requiring protein 1 (IRE1a)' 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
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111368
PNG
(US8614253, 32-4 | US9241942, 32-4)
Show SMILES CC(C)NC(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H19NO3/c1-13(2)22-21(25)17-5-3-4-14(11-17)15-6-8-18-16(10-15)7-9-20(24)19(18)12-23/h3-13,24H,1-2H3,(H,22,25)
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US Patent
n/an/a 3n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111376
PNG
(US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM202540
PNG
(US9241942, 32-12)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(o1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H20N2O4/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043705
PNG
(CHEMBL3356002)
Show SMILES Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
Show InChI InChI=1/C32H30N8O/c1-20-18-28(40-32-38-26-12-4-5-13-27(26)39-32)22-9-2-3-10-23(22)29(20)41-30-24(11-7-16-34-30)25-14-17-35-31(37-25)36-21-8-6-15-33-19-21/h2-5,7,9-14,16-18,21,33H,6,8,15,19H2,1H3,(H,35,36,37)(H2,38,39,40)/t21-/s2
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n/an/a 5.10n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111339
PNG
(US8614253, 28-15 | US9241942, 28-13)
Show SMILES COc1cc(cc(C=O)c1O)-c1cccc(c1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C22H19NO4/c1-27-20-12-18(11-19(14-24)21(20)25)16-8-5-9-17(10-16)22(26)23-13-15-6-3-2-4-7-15/h2-12,14,25H,13H2,1H3,(H,23,26)
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n/an/a 6n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043704
PNG
(CHEMBL3356001)
Show SMILES Cc1cc(Nc2nc3ccccc3[nH]2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C33H32N8O/c1-20-19-29(41-33-39-27-10-4-5-11-28(27)40-33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)26-16-18-36-32(38-26)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22H,12-15,34H2,1H3,(H,36,37,38)(H2,39,40,41)/t21-,22-
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n/an/a 6.40n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043769
PNG
(CHEMBL3355998)
Show SMILES C1CNC[C@H](C1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1/C31H28N8O/c1-2-9-22-21(8-1)24(37-31-38-26-11-3-4-12-27(26)39-31)13-14-28(22)40-29-23(10-6-17-33-29)25-15-18-34-30(36-25)35-20-7-5-16-32-19-20/h1-4,6,8-15,17-18,20,32H,5,7,16,19H2,(H,34,35,36)(H2,37,38,39)/t20-/s2
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n/an/a 9.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043768
PNG
(CHEMBL3355999)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1/C32H30N8O/c33-20-11-13-21(14-12-20)36-31-35-19-17-26(37-31)24-8-5-18-34-30(24)41-29-16-15-25(22-6-1-2-7-23(22)29)38-32-39-27-9-3-4-10-28(27)40-32/h1-10,15-21H,11-14,33H2,(H,35,36,37)(H2,38,39,40)/t20-,21-
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n/an/a 11n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043709
PNG
(CHEMBL3356006)
Show SMILES Cc1cc(NS(=O)(=O)c2ccccc2C#N)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C33H31N7O3S/c1-21-19-29(40-44(41,42)30-11-5-2-7-22(30)20-34)25-8-3-4-9-26(25)31(21)43-32-27(10-6-17-36-32)28-16-18-37-33(39-28)38-24-14-12-23(35)13-15-24/h2-11,16-19,23-24,40H,12-15,35H2,1H3,(H,37,38,39)/t23-,24-
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n/an/a 12n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043766
PNG
(CHEMBL3356009)
Show SMILES Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
Show InChI InChI=1/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/s2
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n/an/a 13n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043706
PNG
(CHEMBL3356003)
Show SMILES Cc1cc(Nc2nc3ccccc3o2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C33H31N7O2/c1-20-19-28(40-33-39-27-10-4-5-11-29(27)41-33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)26-16-18-36-32(38-26)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22H,12-15,34H2,1H3,(H,39,40)(H,36,37,38)/t21-,22-
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n/an/a 14n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043776
PNG
(CHEMBL3355993)
Show SMILES CN(C)CCNc1nccc(n1)-c1cccnc1Oc1c(C)cc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1S/C31H30N8O/c1-20-19-27(38-31-36-25-12-6-7-13-26(25)37-31)21-9-4-5-10-22(21)28(20)40-29-23(11-8-15-32-29)24-14-16-33-30(35-24)34-17-18-39(2)3/h4-16,19H,17-18H2,1-3H3,(H,33,34,35)(H2,36,37,38)
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n/an/a 14n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043710
PNG
(CHEMBL3356007)
Show SMILES Cc1cc(NS(=O)(=O)c2ccccc2Cl)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C32H31ClN6O3S/c1-20-19-28(39-43(40,41)29-11-5-4-10-26(29)33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)27-16-18-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38)/t21-,22-
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n/an/a 14n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111406
PNG
(US8614253, 38-7 | US9241942, 38-7)
Show SMILES COc1cc(cc(\C=N/CCO)c1O)-c1cccs1
Show InChI InChI=1S/C14H15NO3S/c1-18-12-8-10(13-3-2-6-19-13)7-11(14(12)17)9-15-4-5-16/h2-3,6-9,16-17H,4-5H2,1H3/b15-9-
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n/an/a 15n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111336
PNG
(US8614253, 28-12 | US8614253, 42-2 | US9241942, 42...)
Show SMILES COc1cc(cc(C=O)c1O)-c1cccc(c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C21H23NO4/c1-26-19-12-16(11-17(13-23)20(19)24)14-6-5-7-15(10-14)21(25)22-18-8-3-2-4-9-18/h5-7,10-13,18,24H,2-4,8-9H2,1H3,(H,22,25)
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n/an/a 19n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111336
PNG
(US8614253, 28-12 | US8614253, 42-2 | US9241942, 42...)
Show SMILES COc1cc(cc(C=O)c1O)-c1cccc(c1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C21H23NO4/c1-26-19-12-16(11-17(13-23)20(19)24)14-6-5-7-15(10-14)21(25)22-18-8-3-2-4-9-18/h5-7,10-13,18,24H,2-4,8-9H2,1H3,(H,22,25)
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n/an/a 19n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111303
PNG
(US8614253, 43-63 | US9241942, 27-63)
Show SMILES COC(=O)c1ccc(cc1)-c1cc(C=O)c(O)c(c1)N(=O)=O
Show InChI InChI=1S/C15H11NO6/c1-22-15(19)10-4-2-9(3-5-10)11-6-12(8-17)14(18)13(7-11)16(20)21/h2-8,18H,1H3
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n/an/a 21n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043726
PNG
(CHEMBL3356008)
Show SMILES Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C32H31ClN6O3S/c1-20-11-16-23-24(6-4-9-28(23)39-43(40,41)29-10-3-2-8-26(29)33)30(20)42-31-25(7-5-18-35-31)27-17-19-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38)/t21-,22-
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n/an/a 22n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110983
PNG
(US8614253, 3-14 | US8614253, 42-12 | US8614253, 43...)
Show SMILES COc1cc(cc(C=O)c1O)-c1cccs1
Show InChI InChI=1S/C12H10O3S/c1-15-10-6-8(11-3-2-4-16-11)5-9(7-13)12(10)14/h2-7,14H,1H3
PDB

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n/an/a 22n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110983
PNG
(US8614253, 3-14 | US8614253, 42-12 | US8614253, 43...)
Show SMILES COc1cc(cc(C=O)c1O)-c1cccs1
Show InChI InChI=1S/C12H10O3S/c1-15-10-6-8(11-3-2-4-16-11)5-9(7-13)12(10)14/h2-7,14H,1H3
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n/an/a 22n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111405
PNG
(US8614253, 38-6 | US9241942, 38-6)
Show SMILES COc1ccc(C\N=C\c2cc(cc(OC)c2O)-c2cccs2)cc1
Show InChI InChI=1S/C20H19NO3S/c1-23-17-7-5-14(6-8-17)12-21-13-16-10-15(19-4-3-9-25-19)11-18(24-2)20(16)22/h3-11,13,22H,12H2,1-2H3/b21-13+
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111342
PNG
(US8614253, 29-2 | US9241942, 29-2)
Show SMILES Oc1ccc2cc(ccc2c1C=O)-c1cccnc1
Show InChI InChI=1S/C16H11NO2/c18-10-15-14-5-3-11(13-2-1-7-17-9-13)8-12(14)4-6-16(15)19/h1-10,19H
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n/an/a 23n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111358
PNG
(US8614253, 29-18 | US9241942, 29-18)
Show SMILES NC(=O)c1cccc(c1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C18H13NO3/c19-18(22)14-3-1-2-11(9-14)12-4-6-15-13(8-12)5-7-17(21)16(15)10-20/h1-10,21H,(H2,19,22)
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n/an/a 26n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043771
PNG
(CHEMBL3355996)
Show SMILES CN1CCCC(C1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1/C32H30N8O/c1-40-19-7-8-21(20-40)35-31-34-18-16-26(36-31)24-11-6-17-33-30(24)41-29-15-14-25(22-9-2-3-10-23(22)29)37-32-38-27-12-4-5-13-28(27)39-32/h2-6,9-18,21H,7-8,19-20H2,1H3,(H,34,35,36)(H2,37,38,39)
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110970
PNG
(US8614253, 3-1 | US9241942, 3-1)
Show SMILES COc1cc(Br)c(Br)c(C=O)c1O
Show InChI InChI=1S/C8H6Br2O3/c1-13-6-2-5(9)7(10)4(3-11)8(6)12/h2-3,12H,1H3
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110971
PNG
(US8614253, 3-2 | US9241942, 3-2)
Show SMILES Oc1c(C=O)cc(cc1[N+]([O-])=O)-c1cccs1
Show InChI InChI=1S/C11H7NO4S/c13-6-8-4-7(10-2-1-3-17-10)5-9(11(8)14)12(15)16/h1-6,14H
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n/an/a 30n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043767
PNG
(CHEMBL3356010)
Show SMILES N[C@H]1CC[C@@H](CC1)Nc1nccc(n1)-c1cccnc1Oc1ccc(NS(=O)(=O)c2ccccc2Cl)c2ccccc12
Show InChI InChI=1/C31H29ClN6O3S/c32-25-9-3-4-10-29(25)42(39,40)38-27-15-16-28(23-7-2-1-6-22(23)27)41-30-24(8-5-18-34-30)26-17-19-35-31(37-26)36-21-13-11-20(33)12-14-21/h1-10,15-21,38H,11-14,33H2,(H,35,36,37)/t20-,21-
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111304
PNG
(US8614253, 43-64 | US9241942, 27-64)
Show SMILES NC(=O)c1cccc(c1)-c1cc(C=O)c(O)c(c1)N(=O)=O
Show InChI InChI=1S/C14H10N2O5/c15-14(19)9-3-1-2-8(4-9)10-5-11(7-17)13(18)12(6-10)16(20)21/h1-7,18H,(H2,15,19)
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111404
PNG
(US8614253, 38-5 | US9241942, 38-5)
Show SMILES COc1cc(cc(\C=N\C2CC2)c1O)-c1cccs1
Show InChI InChI=1S/C15H15NO2S/c1-18-13-8-10(14-3-2-6-19-14)7-11(15(13)17)9-16-12-4-5-12/h2-3,6-9,12,17H,4-5H2,1H3/b16-9+
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110972
PNG
(US8614253, 3-3 | US8614253, 43-10 | US9241942, 3-3)
Show SMILES Oc1c(F)cc(cc1C=O)-c1cccs1
Show InChI InChI=1S/C11H7FO2S/c12-9-5-7(10-2-1-3-15-10)4-8(6-13)11(9)14/h1-6,14H
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n/an/a 34n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111346
PNG
(US8614253, 29-6 | US8614253, 42-4 | US9241942, 42-...)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)14-5-3-13(4-6-14)15-7-9-17-16(11-15)8-10-19(23)18(17)12-22/h3-12,23H,1-2H3
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111346
PNG
(US8614253, 29-6 | US8614253, 42-4 | US9241942, 42-...)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C20H17NO3/c1-21(2)20(24)14-5-3-13(4-6-14)15-7-9-17-16(11-15)8-10-19(23)18(17)12-22/h3-12,23H,1-2H3
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111247
PNG
(US8614253, 43-7 | US9241942, 27-7)
Show SMILES COc1cc(cc(C=O)c1O)-c1cncnc1
Show InChI InChI=1S/C12H10N2O3/c1-17-11-3-8(2-9(6-15)12(11)16)10-4-13-7-14-5-10/h2-7,16H,1H3
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111335
PNG
(US8614253, 28-11 | US9241942, 28-9)
Show SMILES COc1ccc(CNC(=O)c2cccc(c2)-c2cc(F)c(O)c(C=O)c2)cc1
Show InChI InChI=1S/C22H18FNO4/c1-28-19-7-5-14(6-8-19)12-24-22(27)16-4-2-3-15(9-16)17-10-18(13-25)21(26)20(23)11-17/h2-11,13,26H,12H2,1H3,(H,24,27)
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM110972
PNG
(US8614253, 3-3 | US8614253, 43-10 | US9241942, 3-3)
Show SMILES Oc1c(F)cc(cc1C=O)-c1cccs1
Show InChI InChI=1S/C11H7FO2S/c12-9-5-7(10-2-1-3-15-10)4-8(6-13)11(9)14/h1-6,14H
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111251
PNG
(US8614253, 43-11 | US9241942, 27-11)
Show SMILES Oc1c(C=O)cc(cc1N(=O)=O)-c1cccs1
Show InChI InChI=1S/C11H7NO4S/c13-6-8-4-7(10-2-1-3-17-10)5-9(11(8)14)12(15)16/h1-6,14H
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043703
PNG
(CHEMBL3356000)
Show SMILES N[C@H]1CC[C@H](CC1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1/C32H30N8O/c33-20-11-13-21(14-12-20)36-31-35-19-17-26(37-31)24-8-5-18-34-30(24)41-29-16-15-25(22-6-1-2-7-23(22)29)38-32-39-27-9-3-4-10-28(27)40-32/h1-10,15-21H,11-14,33H2,(H,35,36,37)(H2,38,39,40)/t20-,21+
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043707
PNG
(CHEMBL3356004)
Show SMILES Cc1cc(NS(=O)(=O)c2ccccc2)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CC[C@H](N)CC2)n1
Show InChI InChI=1/C32H32N6O3S/c1-21-20-29(38-42(39,40)24-8-3-2-4-9-24)25-10-5-6-11-26(25)30(21)41-31-27(12-7-18-34-31)28-17-19-35-32(37-28)36-23-15-13-22(33)14-16-23/h2-12,17-20,22-23,38H,13-16,33H2,1H3,(H,35,36,37)/t22-,23-
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111383
PNG
(US8614253, 34-2 | US8614253, 42-9 | US9241942, 42-...)
Show SMILES Oc1cnc2ccccc2c1C=O
Show InChI InChI=1S/C10H7NO2/c12-6-8-7-3-1-2-4-9(7)11-5-10(8)13/h1-6,13H
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111383
PNG
(US8614253, 34-2 | US8614253, 42-9 | US9241942, 42-...)
Show SMILES Oc1cnc2ccccc2c1C=O
Show InChI InChI=1S/C10H7NO2/c12-6-8-7-3-1-2-4-9(7)11-5-10(8)13/h1-6,13H
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111234
PNG
(US8614253, 26-21 | US9241942, 26-21)
Show SMILES CC(=O)c1ccc(s1)-c1cc(F)c(O)c(C=O)c1
Show InChI InChI=1S/C13H9FO3S/c1-7(16)11-2-3-12(18-11)8-4-9(6-15)13(17)10(14)5-8/h2-6,17H,1H3
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111282
PNG
(US8614253, 43-42 | US9241942, 27-42)
Show SMILES NC(=O)c1cccc(c1)-c1cc(F)c(O)c(C=O)c1
Show InChI InChI=1S/C14H10FNO3/c15-12-6-10(5-11(7-17)13(12)18)8-2-1-3-9(4-8)14(16)19/h1-7,18H,(H2,16,19)
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111370
PNG
(US8614253, 32-6 | US9241942, 32-6)
Show SMILES CC(C)NC(=O)c1cccc(n1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C20H18N2O3/c1-12(2)21-20(25)18-5-3-4-17(22-18)14-6-8-15-13(10-14)7-9-19(24)16(15)11-23/h3-12,24H,1-2H3,(H,21,25)
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MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111420
PNG
(US8614253, 40-1 | US9241942, 40-1)
Show SMILES NC(=O)c1ccc(Br)c(C=O)c1O
Show InChI InChI=1S/C8H6BrNO3/c9-6-2-1-4(8(10)13)7(12)5(6)3-11/h1-3,12H,(H2,10,13)
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n/an/a 47n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50013820
PNG
(CHEMBL3265274)
Show SMILES NC(=N)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21
Show InChI InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)
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n/an/a 47n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111373
PNG
(US8614253, 32-9 | US8614253, 42-6 | US9241942, 32-...)
Show SMILES Oc1ccc2cc(ccc2c1C=O)-c1cccc(n1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H23N3O4/c27-15-19-18-6-4-17(14-16(18)5-7-22(19)28)20-2-1-3-21(25-20)23(29)24-8-9-26-10-12-30-13-11-26/h1-7,14-15,28H,8-13H2,(H,24,29)
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n/an/a 48n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111373
PNG
(US8614253, 32-9 | US8614253, 42-6 | US9241942, 32-...)
Show SMILES Oc1ccc2cc(ccc2c1C=O)-c1cccc(n1)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C23H23N3O4/c27-15-19-18-6-4-17(14-16(18)5-7-22(19)28)20-2-1-3-21(25-20)23(29)24-8-9-26-10-12-30-13-11-26/h1-7,14-15,28H,8-13H2,(H,24,29)
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n/an/a 48n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM111267
PNG
(US8614253, 43-27 | US9241942, 27-27)
Show SMILES COc1cc(cc(C=O)c1O)-c1ccco1
Show InChI InChI=1S/C12H10O4/c1-15-11-6-8(10-3-2-4-16-10)5-9(7-13)12(11)14/h2-7,14H,1H3
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n/an/a 51n/an/an/an/an/an/a



MannKind Corporation

US Patent


Assay Description
A fusion protein comprising glutathione S transferase (GST) and human IRE-1α (GST-IRE-1α) was obtained from a 500 ml baculovirus-infected i...


US Patent US9241942 (2016)

More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043770
PNG
(CHEMBL3355997)
Show SMILES C1CNC[C@@H](C1)Nc1nccc(n1)-c1cccnc1Oc1ccc(Nc2nc3ccccc3[nH]2)c2ccccc12
Show InChI InChI=1/C31H28N8O/c1-2-9-22-21(8-1)24(37-31-38-26-11-3-4-12-27(26)39-31)13-14-28(22)40-29-23(10-6-17-33-29)25-15-18-34-30(36-25)35-20-7-5-16-32-19-20/h1-4,6,8-15,17-18,20,32H,5,7,16,19H2,(H,34,35,36)(H2,37,38,39)/t20-/s2
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n/an/a 51n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
Inositol-requiring protein 1 (IRE1a)


(Homo sapiens (Human))
BDBM50043708
PNG
(CHEMBL3356005)
Show SMILES COc1ccccc1S(=O)(=O)Nc1cc(C)c(Oc2ncccc2-c2ccnc(N[C@H]3CC[C@H](N)CC3)n2)c2ccccc12
Show InChI InChI=1/C33H34N6O4S/c1-21-20-28(39-44(40,41)30-12-6-5-11-29(30)42-2)24-8-3-4-9-25(24)31(21)43-32-26(10-7-18-35-32)27-17-19-36-33(38-27)37-23-15-13-22(34)14-16-23/h3-12,17-20,22-23,39H,13-16,34H2,1-2H3,(H,36,37,38)/t22-,23-
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n/an/a 54n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IRE1alpha using 5'[6FAM]-GAGUCCGCAGCACUC-[BHQ1]3' substrate by biochemical fluorescence quenching assay


Citation and Details
More data for this
Ligand-Target Pair
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