Found 3 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase/endoribonuclease IRE1' and Ligand = 'BDBM50526280' 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)) | BDBM50526280
(CHEMBL4534769)Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/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 | 110 | 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)) | BDBM50526280
(CHEMBL4534769)Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/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 | 122 | 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)) | BDBM50526280
(CHEMBL4534769)Show SMILES CN([C@H]1CC[C@@H](CC1)N1CCOCC1)c1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:2.1,wD:5.8,(30.99,-48.43,;32.32,-47.65,;33.65,-48.42,;34.98,-47.64,;36.32,-48.42,;36.31,-49.96,;34.97,-50.73,;33.65,-49.96,;37.65,-50.74,;37.63,-52.28,;38.96,-53.05,;40.3,-52.29,;40.31,-50.75,;38.98,-49.97,;32.32,-46.11,;30.99,-45.35,;30.99,-43.81,;29.65,-43.04,;32.32,-43.03,;33.65,-43.81,;35.11,-43.33,;36.01,-44.56,;35.12,-45.81,;33.66,-45.34,;35.83,-41.97,;37.37,-41.92,;38.09,-40.56,;37.27,-39.26,;37.7,-37.77,;36.41,-36.9,;35.2,-37.86,;35.72,-39.31,;35.01,-40.67,)| Show InChI InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/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 | 190 | 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 | |