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Compile Data Set for Download or QSAR

Found 1503 hits of ic50 for UniProtKB: O75460   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547871
PNG
(CHEMBL4757194)
Show SMILES COCCN(C)[C@H]1CC[C@@H](CC1)Nc1ncc2cc(-c3ccc(NS(=O)(=O)Cc4ccc(F)cc4)c(F)c3)c(=O)n(C(C)C)c2n1 |r,wU:6.5,wD:9.12,(61.16,-1.54,;61.15,-3.08,;62.47,-3.86,;62.46,-5.4,;63.79,-6.18,;63.78,-7.72,;65.13,-5.42,;65.14,-3.88,;66.47,-3.12,;67.81,-3.9,;67.8,-5.44,;66.46,-6.2,;69.15,-3.13,;70.48,-3.91,;71.82,-3.14,;73.15,-3.92,;73.14,-5.46,;74.46,-6.22,;74.46,-7.76,;75.79,-8.54,;75.79,-10.08,;77.12,-10.85,;78.46,-10.08,;79.79,-10.85,;81.12,-10.07,;80.34,-8.73,;81.89,-8.73,;82.46,-10.85,;83.79,-10.07,;85.13,-10.85,;86.46,-10.07,;86.46,-8.53,;87.79,-7.76,;85.11,-7.77,;83.79,-8.54,;78.45,-8.53,;79.79,-7.76,;77.12,-7.77,;73.13,-8.53,;73.13,-10.07,;71.79,-7.76,;70.46,-8.52,;69.13,-7.75,;70.45,-10.06,;71.8,-6.21,;70.48,-5.44,)|
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n/an/a 0.0500n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547872
PNG
(CHEMBL4777304)
Show SMILES CC(C)n1c2nc(N[C@H]3CC[C@@H](CC3)N(C)C)ncc2cc(-c2c(F)cc(NS(=O)(=O)Cc3ccc(F)cc3)cc2F)c1=O |r,wU:11.14,wD:8.7,(8.76,-25.58,;10.1,-26.36,;10.09,-27.9,;11.43,-25.59,;11.43,-24.05,;10.11,-23.28,;10.12,-21.74,;8.79,-20.97,;7.45,-21.73,;6.11,-20.95,;4.78,-21.71,;4.77,-23.25,;6.1,-24.03,;7.44,-23.27,;3.43,-24.01,;2.1,-23.23,;3.41,-25.55,;11.46,-20.98,;12.79,-21.76,;12.77,-23.29,;14.1,-24.05,;14.1,-25.6,;15.43,-26.37,;15.43,-27.92,;14.09,-28.69,;16.76,-28.69,;18.1,-27.92,;19.43,-28.69,;20.76,-27.91,;19.98,-26.57,;21.53,-26.56,;22.1,-28.68,;23.43,-27.91,;24.76,-28.68,;26.1,-27.91,;26.09,-26.37,;27.43,-25.59,;24.75,-25.6,;23.42,-26.37,;18.09,-26.37,;16.76,-25.6,;16.75,-24.06,;12.77,-26.37,;12.77,-27.91,)|
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TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547873
PNG
(CHEMBL4789787)
Show SMILES CC(C)n1c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2nc(-c2ccc(NS(=O)(=O)Cc3ccc(C)cc3C#N)c(F)c2)c1=O |r|
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n/an/a 0.0900n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547870
PNG
(CHEMBL4798215)
Show SMILES CC(C)n1c2nc(N[C@@H]3CNC[C@@H](F)C3)ncc2nc(-c2ccc(NS(=O)(=O)Cc3ccc(cc3)C#N)c(F)c2)c1=O |r|
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TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547874
PNG
(CHEMBL4748828)
Show SMILES CC(C)n1c2nc(N[C@H]3CC[C@@H](CC3)N(C)C)ncc2nc(-c2cc(F)c(NS(=O)(=O)CC3(CC3)C(F)(F)F)c(F)c2)c1=O |r,wU:11.14,wD:8.7,(69.56,-25.74,;70.9,-26.52,;70.89,-28.06,;72.23,-25.75,;72.23,-24.21,;70.91,-23.44,;70.92,-21.9,;69.59,-21.13,;68.26,-21.89,;66.92,-21.12,;65.59,-21.87,;65.58,-23.41,;66.91,-24.19,;68.25,-23.43,;64.24,-24.17,;62.9,-23.39,;64.22,-25.71,;72.26,-21.14,;73.59,-21.92,;73.58,-23.45,;74.91,-24.22,;74.9,-25.76,;76.23,-26.53,;76.23,-28.08,;77.57,-28.85,;77.57,-30.39,;78.9,-28.08,;80.23,-28.84,;81.55,-28.07,;80.78,-26.73,;82.33,-26.72,;82.9,-28.84,;84.23,-28.07,;83.45,-26.74,;84.99,-26.73,;85.57,-28.84,;85.57,-30.37,;86.89,-28.06,;86.89,-29.6,;78.9,-26.53,;80.22,-25.75,;77.56,-25.76,;73.57,-26.53,;73.57,-28.07,)|
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TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM50547869
PNG
(CHEMBL4790916)
Show SMILES COc1cccc(CS(=O)(=O)Nc2c(F)cc(c(F)c2F)-c2cc3cnc(N[C@@H]4CNC[C@@H](F)C4)nc3n(C(C)C)c2=O)c1 |r|
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TBA

Assay Description
Inhibition of human His-tagged IRE1alpha expressed in Sf9 insect cells preincubated for 1 hr followed by Alexa fluor 647-labeled probe addition and m...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.0c00499
BindingDB Entry DOI: 10.7270/Q2F47SR2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM602924
PNG
(1-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)
Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(NC(=O)Nc2cc(F)cc(OC)c2)cc1F |c:5|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20G3Q3M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM602926
PNG
(1-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)
Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(NC(=O)Nc2cncc(OC)c2)cc1F |c:5|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20G3Q3M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM602927
PNG
(1-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)
Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(NC(=O)Nc2cncc(F)c2)cc1F |c:5|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20G3Q3M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
BDBM602929
PNG
(1-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)
Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(NC(=O)Nc2cc(F)cc(F)c2)c2ccccc12 |c:5|
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20G3Q3M
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 38
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 39
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 40
PNG
(2-chloro-N-(5-(2-(2-(((1r,4r)-4- (dimethylamino)cy...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 41
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 42
PNG
(4-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 44
PNG
(2-chloro-N-(6-methyl-5-(2-(2-(((1r,4r)-4- (methyla...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 45
PNG
(N-(5-(2-(2-((1r,4r)-4- aminocyclohexyl)amino)pyrim...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 46
PNG
(N-(5-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 47
PNG
(2-chloro-N-(6-ethyl-5-((E)-2-(2-(((1r,4r)-4- (meth...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 48
PNG
(2-chloro-N-(6-methoxy-5-((E)-2-(2-(((1r,4r)- 4- (m...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 49
PNG
((E)-N-(5-(2-(2-((4-aminobicyclo[2.2.2]octan- 1-yl)...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 50
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 51
PNG
(2,3-dichloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethyl...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 52
PNG
(2-chloro-N-(6-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 53
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 54
PNG
(N-(5-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 55
PNG
(2-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 56
PNG
(4-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 57
PNG
(2-chloro-N-(6-methoxy-5-((E)-2-(2-(((1r,4r)- 4-mor...)
PDB
MMDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 58
PNG
(N-(5-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 59
PNG
(2-chloro-N-(3-fluoro-6-methoxy-5-((E)-2-(2- (((1r,...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 60
PNG
(2-chloro-N-(6-methoxy-5-((E)-2-(2-(((1r,4r)- 4-(pi...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 61
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 62
PNG
(4-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 63
PNG
(2,3-dichloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethyl...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 64
PNG
(2-chloro-N-(6-methoxy-5-((E)-2-(2-(((1r,4r)- 4- th...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 65
PNG
(4-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 66
PNG
(2-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 67
PNG
(2-chloro-N-(4-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 68
PNG
(2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4- (dimethylamin...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 3
PNG
(N-(4-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 2
PNG
(N-(6-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 5
PNG
(N-(4-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 6
PNG
(N-(4-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyri...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 8
PNG
(N-(4-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyri...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 9
PNG
(N-(5-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 10
PNG
(N-(5-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyri...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 14
PNG
(N-(4-((E)-2-(2-(((1r,4r)-4- aminocyclohexyl)amino)...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 15
PNG
(N-(4-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyri...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))
US11945784, Compound 16
PNG
(N-(6-(2-(2-(((1r,4r)-4- aminocyclohexyl)amino)pyri...)
PDB
MMDB

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n/an/a<1n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
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