Found 1435 hits of ic50 data for polymerid = 5923 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50547871
(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,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0500 | n/a | n/a | n/a | n/a | n/a | n/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
(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,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0800 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50547873
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/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
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50547874
(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,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.100 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50547869
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.110 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM602903
(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)Nc2ccc3OCCOc3c2)cc1F |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602904
(1-(4-(8-amino-3-ethyl-5-(4-(methylamino)cyclohex-1...)Show SMILES CCc1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2F)c2c(N)ncc(C3=CCC(CC3)NC)n12 |t:31| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602907
(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)Nc2cccc(F)c2)cc1F |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602908
(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)Nc2ccccc2)cc1F |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602916
(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)Nc2cccnc2)cc1F |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602919
(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)Nc2cccc(OC)c2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602924
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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
(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| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM627516
(N-(4-(4-amino-7-((1S,4r)-4-(((S)-2-fluoropropyl)am...)Show SMILES C[C@H](F)CN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(C)ccc2F)cc1F |wU:8.11,1.1,wD:5.4,(-.22,-8.7,;-1.55,-7.93,;-1.55,-6.39,;-2.89,-8.7,;-4.22,-7.93,;-4.22,-6.39,;-2.89,-5.62,;-2.89,-4.08,;-4.22,-3.31,;-5.55,-4.08,;-5.55,-5.62,;-4.22,-1.77,;-5.55,-1,;-5.55,.54,;-4.22,1.31,;-4.22,2.85,;-2.89,.54,;-1.42,1.02,;-.52,-.23,;-1.42,-1.48,;-.95,-2.94,;-1.98,-4.09,;.56,-3.26,;-2.89,-1,;-.95,2.48,;-1.98,3.62,;-1.5,5.09,;-2.53,6.23,;.01,5.41,;.48,6.87,;1.99,7.19,;3.13,8.22,;1.67,8.7,;3.02,6.05,;2.54,4.59,;3.57,3.44,;3.1,1.98,;5.08,3.76,;5.55,5.23,;4.52,6.37,;5,7.83,;1.04,4.26,;.56,2.8,;1.59,1.66,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.32 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627508
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.92,;-.95,-1.78,;.56,-2.1,;-1.42,-.31,;-.52,.93,;-1.42,2.18,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;.01,6.57,;.48,8.04,;1.99,8.36,;1.59,9.85,;3.08,9.45,;3.02,7.21,;2.54,5.75,;3.57,4.61,;3.1,3.14,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;1.04,5.43,;.56,3.96,;1.59,2.82,;-2.89,1.7,;-4.22,2.47,;-4.22,4.01,;-5.55,1.7,;-5.55,.16,;-4.22,-.61,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,;-2.89,.16,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627514
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES COc1ccc(F)c(c1)S(=O)(=O)Nc1cc(F)c(cc1F)-c1nn(C(C)C)c2c(cnc(N)c12)[C@H]1CC[C@@H](CC1)N1CCOCC1 |r,wU:34.37,wD:37.44,(4.09,2,;3.06,3.14,;3.53,4.61,;5.04,4.93,;5.52,6.39,;4.48,7.53,;4.96,9,;2.98,7.21,;2.5,5.75,;1.95,8.36,;1.55,9.85,;3.28,9.13,;.44,8.04,;-.03,6.57,;1,5.43,;.52,3.96,;1.55,2.82,;-.99,3.64,;-2.02,4.79,;-1.54,6.25,;-2.57,7.4,;-1.46,2.18,;-.56,.93,;-1.46,-.31,;-.99,-1.78,;-2.02,-2.92,;.52,-2.1,;-2.93,.16,;-4.26,-.61,;-5.59,.16,;-5.59,1.7,;-4.26,2.47,;-4.26,4.01,;-2.93,1.7,;-4.26,-2.15,;-2.93,-2.92,;-2.93,-4.46,;-4.26,-5.23,;-5.59,-4.46,;-5.59,-2.92,;-4.26,-6.77,;-5.59,-7.54,;-5.59,-9.08,;-4.26,-9.85,;-2.93,-9.08,;-2.93,-7.54,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM602920
(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)Nc2cccc(c2)C#N)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602928
(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)Nc2ccsc2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602849
(2-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(CC(=O)Nc2cccc(OC)c2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602848
(2-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(CC(=O)Nc2cccc(c2)C#N)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602847
(2-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(CC(=O)Nc2cncc(OC)c2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602845
(2-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(CC(=O)Nc2cc(F)cc(c2)C#N)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602843
(2-(4-(8-amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(CC(=O)Nc2cc(F)cc(OC)c2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602932
(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)Nc2cccnc2)cc1Cl |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602939
(1-(4-((4,6-difluoro-1H-benzo[d]imidazol-2-yl)methy...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(Cc2nc3c(F)cc(F)cc3[nH]2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602947
(N-(4-(8-Amino-3-isopropyl-5-(4-(methylamino)cycloh...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(NS(=O)(=O)Cc2ccccc2Cl)c(F)c1 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM627513
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CCOc1ccc(Cl)c(c1)S(=O)(=O)Nc1cc(F)c(cc1F)-c1nn(C(C)C)c2c(cnc(N)c12)[C@H]1CC[C@@H](CC1)N1CCOCC1 |r,wU:35.38,wD:38.45,(3.65,.53,;4.13,2,;3.1,3.14,;3.57,4.61,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;3.02,7.21,;2.54,5.75,;1.99,8.36,;1.59,9.85,;3.08,9.45,;.48,8.04,;.01,6.57,;1.04,5.43,;.56,3.96,;1.59,2.82,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;-1.42,2.18,;-.52,.93,;-1.42,-.31,;-.95,-1.78,;-1.98,-2.92,;.56,-2.1,;-2.89,.16,;-4.22,-.61,;-5.55,.16,;-5.55,1.7,;-4.22,2.47,;-4.22,4.01,;-2.89,1.7,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627510
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(C)ccc3F)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.92,;-.95,-1.78,;.56,-2.1,;-1.42,-.31,;-.52,.93,;-1.42,2.18,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;.01,6.57,;.48,8.04,;1.99,8.36,;1.59,9.85,;3.32,9.13,;3.02,7.21,;2.54,5.75,;3.57,4.61,;3.1,3.14,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;1.04,5.43,;.56,3.96,;1.59,2.82,;-2.89,1.7,;-4.22,2.47,;-4.22,4.01,;-5.55,1.7,;-5.55,.16,;-4.22,-.61,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,;-2.89,.16,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627509
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)Cc3ccccc3F)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-2.97,-2.92,;-1.94,-1.78,;-.43,-2.1,;-2.41,-.31,;-1.51,.93,;-2.41,2.18,;-1.94,3.64,;-2.97,4.79,;-2.49,6.25,;-3.52,7.4,;-.99,6.57,;-.51,8.04,;1,8.36,;.6,9.85,;2.33,9.13,;2.03,7.21,;3.53,7.53,;4.01,9,;5.52,9.32,;6.55,8.17,;6.07,6.71,;4.56,6.39,;4.09,4.93,;.04,5.43,;-.43,3.96,;.6,2.82,;-3.88,1.7,;-5.21,2.47,;-5.21,4.01,;-6.55,1.7,;-6.55,.16,;-5.21,-.61,;-5.21,-2.15,;-3.88,-2.92,;-3.88,-4.46,;-5.21,-5.23,;-6.55,-4.46,;-6.55,-2.92,;-5.21,-6.77,;-6.55,-7.54,;-6.55,-9.08,;-5.21,-9.85,;-3.88,-9.08,;-3.88,-7.54,;-3.88,.16,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627515
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3F)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.93,;-.95,-1.79,;.56,-2.11,;-1.42,-.32,;-.52,.92,;-1.42,2.17,;-.95,3.63,;-1.98,4.78,;-1.5,6.24,;-2.53,7.39,;.01,6.56,;.48,8.03,;1.99,8.35,;3.13,9.38,;1.67,9.86,;3.02,7.2,;2.54,5.74,;3.57,4.6,;3.1,3.13,;5.08,4.92,;5.55,6.38,;4.52,7.52,;5,8.99,;1.04,5.42,;.56,3.96,;1.59,2.81,;-2.89,1.69,;-4.22,2.46,;-4.22,4,;-5.55,1.69,;-5.55,.15,;-4.22,-.62,;-4.22,-2.16,;-2.89,-2.93,;-2.89,-4.47,;-4.22,-5.24,;-5.55,-4.47,;-5.55,-2.93,;-4.22,-6.78,;-5.55,-7.55,;-5.55,-9.09,;-4.22,-9.86,;-2.89,-9.09,;-2.89,-7.55,;-2.89,.15,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627502
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-methoxy...)Show SMILES COCCN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(OC(F)F)ccc2Cl)cc1F |r,wU:8.11,wD:5.4,(-4.26,-12.54,;-4.26,-11,;-2.93,-10.23,;-2.93,-8.69,;-4.26,-7.92,;-4.26,-6.38,;-2.93,-5.61,;-2.93,-4.07,;-4.26,-3.3,;-5.59,-4.07,;-5.59,-5.61,;-4.26,-1.76,;-5.59,-.99,;-5.59,.55,;-4.26,1.32,;-4.26,2.86,;-2.93,.55,;-1.46,1.02,;-.56,-.22,;-1.46,-1.47,;-.99,-2.93,;-2.02,-4.08,;.52,-3.25,;-2.93,-.99,;-.99,2.49,;-2.02,3.63,;-1.54,5.1,;-2.57,6.24,;-.03,5.42,;.44,6.88,;1.95,7.2,;1.55,8.69,;3.04,8.29,;2.98,6.06,;2.5,4.59,;3.53,3.45,;3.06,1.99,;4.09,.84,;3.61,-.62,;5.59,1.16,;5.04,3.77,;5.52,5.23,;4.48,6.38,;4.96,7.84,;1,4.27,;.52,2.81,;1.55,1.67,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627505
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-methoxy...)Show SMILES COCCN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(C)ccc2Cl)cc1F |r,wU:8.11,wD:5.4,(1.11,-7.93,;-.22,-8.7,;-1.55,-7.93,;-2.89,-8.7,;-4.22,-7.93,;-4.22,-6.39,;-2.89,-5.62,;-2.89,-4.08,;-4.22,-3.31,;-5.55,-4.08,;-5.55,-5.62,;-4.22,-1.77,;-5.55,-1,;-5.55,.54,;-4.22,1.31,;-4.22,2.85,;-2.89,.54,;-1.42,1.02,;-.52,-.23,;-1.42,-1.48,;-.95,-2.94,;-1.98,-4.09,;.56,-3.26,;-2.89,-1,;-.95,2.48,;-1.98,3.62,;-1.5,5.09,;-2.53,6.23,;.01,5.41,;.48,6.87,;1.99,7.19,;3.13,8.22,;1.67,8.7,;3.02,6.05,;2.54,4.59,;3.57,3.44,;3.1,1.98,;5.08,3.76,;5.55,5.23,;4.52,6.37,;5,7.83,;1.04,4.26,;.56,2.8,;1.59,1.66,)| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 2.80 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM603005
(N-(4-(8-amino-3-isopropyl-5-(4-(oxetan-3-ylamino)c...)Show SMILES CC(C)c1nc(-c2ccc(NS(=O)(=O)Cc3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(CC3)NC3COC3)n12 |t:33| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM111368
(US8614253, 32-4 | US9241942, 32-4 | US9493435, 168)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) | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | 7.5 | 30 |
MannKind Corporation
US Patent
| Assay Description
IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for ... |
US Patent US8614253 (2013)
BindingDB Entry DOI: 10.7270/Q2RF5SQR |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM602918
(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)Nc2ccc3OCCOc3c2)c2ccccc12 |c:5| | PDB
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Reactome pathway
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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)) | BDBM602930
(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)Nc2ccccc2F)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| PC cid
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| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602934
(3-Isopropyl-1-(4-((7-methyl-1H-benzo[d]imidazol-2-...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(Cc2nc3cccc(C)c3[nH]2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602941
(3-isopropyl-1-(4-((5-methoxy-1H-benzo[d]imidazol-2...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(Cc2nc3cc(OC)ccc3[nH]2)c2ccccc12 |c:5| | PDB
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Reactome pathway
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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)) | BDBM602943
(1-(4-((7-fluoro-1H-benzo[d]imidazol-2-yl)methyl)na...)Show SMILES CNC1CCC(=CC1)c1cnc(N)c2c(nc(C(C)C)n12)-c1ccc(Cc2nc3cccc(F)c3[nH]2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602884
(3-(4-{8-amino-3-ethyl-5-[4-(methylamino)cyclohex-1...)Show SMILES CCc1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)ncc(C3=CCC(CC3)NC)n12 |t:38| | PDB
MMDB
Reactome pathway
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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)) | BDBM602899
(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)Nc2ccccc2)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| PC cid
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| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM602914
(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(c2)C#N)c2ccccc12 |c:5| | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
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| PC cid
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UniChem
| | n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM111368
(US8614253, 32-4 | US9241942, 32-4 | US9493435, 168)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) | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | 7.5 | n/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)
BindingDB Entry DOI: 10.7270/Q25B0192 |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627506
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-methoxy...)Show SMILES COCCN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(C)ccc2F)cc1F |r,wU:8.11,wD:5.4,(1.11,-7.93,;-.22,-8.7,;-1.55,-7.93,;-2.89,-8.7,;-4.22,-7.93,;-4.22,-6.39,;-2.89,-5.62,;-2.89,-4.08,;-4.22,-3.31,;-5.55,-4.08,;-5.55,-5.62,;-4.22,-1.77,;-5.55,-1,;-5.55,.54,;-4.22,1.31,;-4.22,2.85,;-2.89,.54,;-1.42,1.02,;-.52,-.23,;-1.42,-1.48,;-.95,-2.94,;-1.98,-4.09,;.56,-3.26,;-2.89,-1,;-.95,2.48,;-1.98,3.62,;-1.5,5.09,;-2.53,6.23,;.01,5.41,;.48,6.87,;1.99,7.19,;3.13,8.22,;1.67,8.7,;3.02,6.05,;2.54,4.59,;3.57,3.44,;3.1,1.98,;5.08,3.76,;5.55,5.23,;4.52,6.37,;5,7.83,;1.04,4.26,;.56,2.8,;1.59,1.66,)| | PDB
MMDB
Reactome pathway
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DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| | n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627508
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.92,;-.95,-1.78,;.56,-2.1,;-1.42,-.31,;-.52,.93,;-1.42,2.18,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;.01,6.57,;.48,8.04,;1.99,8.36,;1.59,9.85,;3.08,9.45,;3.02,7.21,;2.54,5.75,;3.57,4.61,;3.1,3.14,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;1.04,5.43,;.56,3.96,;1.59,2.82,;-2.89,1.7,;-4.22,2.47,;-4.22,4.01,;-5.55,1.7,;-5.55,.16,;-4.22,-.61,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,;-2.89,.16,)| | PDB
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Reactome pathway
UniProtKB/SwissProt
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DrugBank
antibodypedia
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| PC cid
PC sid
UniChem
| | n/a | n/a | 3.30 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627510
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinoc...)Show SMILES CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3cc(C)ccc3F)cc2F)c2c(N)ncc([C@H]3CC[C@@H](CC3)N3CCOCC3)c12 |r,wU:32.33,wD:35.40,(-1.98,-2.92,;-.95,-1.78,;.56,-2.1,;-1.42,-.31,;-.52,.93,;-1.42,2.18,;-.95,3.64,;-1.98,4.79,;-1.5,6.25,;-2.53,7.4,;.01,6.57,;.48,8.04,;1.99,8.36,;1.59,9.85,;3.32,9.13,;3.02,7.21,;2.54,5.75,;3.57,4.61,;3.1,3.14,;5.08,4.93,;5.55,6.39,;4.52,7.53,;5,9,;1.04,5.43,;.56,3.96,;1.59,2.82,;-2.89,1.7,;-4.22,2.47,;-4.22,4.01,;-5.55,1.7,;-5.55,.16,;-4.22,-.61,;-4.22,-2.15,;-2.89,-2.92,;-2.89,-4.46,;-4.22,-5.23,;-5.55,-4.46,;-5.55,-2.92,;-4.22,-6.77,;-5.55,-7.54,;-5.55,-9.08,;-4.22,-9.85,;-2.89,-9.08,;-2.89,-7.54,;-2.89,.16,)| | PDB
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Reactome pathway
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM627504
(N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-((2-methoxy...)Show SMILES COCCN[C@H]1CC[C@@H](CC1)c1cnc(N)c2c(nn(C(C)C)c12)-c1cc(F)c(NS(=O)(=O)c2cc(OC(F)(F)F)ccc2Cl)cc1F |r,wU:8.11,wD:5.4,(1.07,-7.93,;-.26,-8.7,;-1.59,-7.93,;-2.93,-8.7,;-4.26,-7.93,;-4.26,-6.39,;-2.93,-5.62,;-2.93,-4.08,;-4.26,-3.31,;-5.59,-4.08,;-5.59,-5.62,;-4.26,-1.77,;-5.59,-1,;-5.59,.54,;-4.26,1.31,;-4.26,2.85,;-2.93,.54,;-1.46,1.02,;-.56,-.23,;-1.46,-1.48,;-.99,-2.94,;-2.02,-4.09,;.52,-3.26,;-2.93,-1,;-.99,2.48,;-2.02,3.62,;-1.54,5.09,;-2.57,6.23,;-.03,5.41,;.44,6.87,;1.95,7.19,;3.09,8.22,;1.63,8.7,;2.98,6.05,;2.5,4.59,;3.53,3.44,;3.06,1.98,;4.09,.83,;3.61,-.63,;5.59,1.15,;4.56,2.3,;5.04,3.76,;5.52,5.23,;4.48,6.37,;4.96,7.83,;1,4.26,;.52,2.8,;1.55,1.66,)| | PDB
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Reactome pathway
UniProtKB/SwissProt
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antibodypedia
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| PC cid
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UniChem
| | n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
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