Found 6 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50526266' Target/Host
(Institution) | Ligand | Target/Host
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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 87 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mi... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) autophosphorylation at S724 after 25 mins in presence of ATP by dis... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 680 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Inhibition of thapsigargin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Inhibition of tunicamycin-induced IRE1alpha (unknown origin) expressed in HEK293 cells assessed as reduction in IRE1alpha-dependent splicing of XBP1u... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase/endoribonuclease IRE1
(Homo sapiens (Human)) | BDBM50526266
(CHEMBL4565193)Show SMILES Clc1cc(N[C@H]2CC[C@@H](CC2)NC(=O)CN2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 |r,wU:5.4,wD:8.11,(42.84,-42.43,;44.17,-43.19,;44.17,-44.73,;45.5,-45.5,;45.5,-47.04,;46.84,-47.81,;48.17,-47.03,;49.5,-47.81,;49.5,-49.35,;48.16,-50.11,;46.83,-49.34,;50.83,-50.12,;52.17,-49.36,;52.17,-47.82,;53.5,-50.13,;54.84,-49.37,;56.17,-50.14,;57.5,-49.38,;57.52,-47.84,;56.18,-47.06,;54.84,-47.83,;46.84,-44.73,;48.3,-45.19,;49.2,-43.95,;48.29,-42.71,;49.01,-41.35,;50.55,-41.3,;51.28,-39.94,;50.46,-38.64,;50.88,-37.15,;49.6,-36.29,;48.38,-37.24,;48.91,-38.69,;48.19,-40.05,;46.83,-43.19,;45.5,-42.41,)| Show InChI InChI=1S/C25H29ClN8O2/c26-23-12-21(25-27-14-22(34(25)32-23)16-1-6-20-17(11-16)13-28-31-20)29-18-2-4-19(5-3-18)30-24(35)15-33-7-9-36-10-8-33/h1,6,11-14,18-19,29H,2-5,7-10,15H2,(H,28,31)(H,30,35)/t18-,19- | PDB
MMDB
Reactome pathway
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.88E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Leicester
Curated by ChEMBL
| Assay Description
Inhibition of tunicamycin-induced GFP-fused IRE1alpha (unknown origin) oligomerization expressed in HEK293 cells assessed as reduction in fluorescent... |
J Med Chem 62: 2447-2465 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01721
BindingDB Entry DOI: 10.7270/Q2J969TF |
More data for this
Ligand-Target Pair | |
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