Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'newbatt' and Initial = 'y'   

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))	BDBM50526281 (CHEMBL4576457) Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:7.10,wD:4.3,(27.08,-51.1,;25.75,-50.32,;25.75,-48.78,;24.41,-51.09,;23.08,-50.31,;23.08,-48.77,;21.75,-47.99,;20.42,-48.77,;20.41,-50.31,;21.74,-51.08,;19.09,-48,;19.09,-46.46,;17.76,-45.7,;17.76,-44.16,;16.42,-43.39,;19.09,-43.38,;20.42,-44.16,;21.87,-43.68,;22.78,-44.91,;21.89,-46.16,;20.42,-45.69,;22.59,-42.32,;24.13,-42.27,;24.86,-40.91,;24.04,-39.61,;24.46,-38.12,;23.18,-37.25,;21.96,-38.21,;22.49,-39.66,;21.78,-41.02,)| Show InChI InChI=1S/C21H22ClN7O/c1-12(30)25-15-3-5-16(6-4-15)26-18-9-20(22)28-29-19(11-23-21(18)29)13-2-7-17-14(8-13)10-24-27-17/h2,7-11,15-16,26H,3-6H2,1H3,(H,24,27)(H,25,30)/t15-,16-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	33	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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	72	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	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))	BDBM50526278 (CHEMBL4453631) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	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	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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	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))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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))	BDBM50526278 (CHEMBL4453631) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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))	BDBM50526282 (CHEMBL4530582) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C19H20ClN7/c1-26-6-4-14(5-7-26)23-16-9-18(20)25-27-17(11-21-19(16)27)12-2-3-15-13(8-12)10-22-24-15/h2-3,8-11,14,23H,4-7H2,1H3,(H,22,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	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))	BDBM50526281 (CHEMBL4576457) Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:7.10,wD:4.3,(27.08,-51.1,;25.75,-50.32,;25.75,-48.78,;24.41,-51.09,;23.08,-50.31,;23.08,-48.77,;21.75,-47.99,;20.42,-48.77,;20.41,-50.31,;21.74,-51.08,;19.09,-48,;19.09,-46.46,;17.76,-45.7,;17.76,-44.16,;16.42,-43.39,;19.09,-43.38,;20.42,-44.16,;21.87,-43.68,;22.78,-44.91,;21.89,-46.16,;20.42,-45.69,;22.59,-42.32,;24.13,-42.27,;24.86,-40.91,;24.04,-39.61,;24.46,-38.12,;23.18,-37.25,;21.96,-38.21,;22.49,-39.66,;21.78,-41.02,)| Show InChI InChI=1S/C21H22ClN7O/c1-12(30)25-15-3-5-16(6-4-15)26-18-9-20(22)28-29-19(11-23-21(18)29)13-2-7-17-14(8-13)10-24-27-17/h2,7-11,15-16,26H,3-6H2,1H3,(H,24,27)(H,25,30)/t15-,16-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	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))	BDBM50526281 (CHEMBL4576457) Show SMILES CC(=O)N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:7.10,wD:4.3,(27.08,-51.1,;25.75,-50.32,;25.75,-48.78,;24.41,-51.09,;23.08,-50.31,;23.08,-48.77,;21.75,-47.99,;20.42,-48.77,;20.41,-50.31,;21.74,-51.08,;19.09,-48,;19.09,-46.46,;17.76,-45.7,;17.76,-44.16,;16.42,-43.39,;19.09,-43.38,;20.42,-44.16,;21.87,-43.68,;22.78,-44.91,;21.89,-46.16,;20.42,-45.69,;22.59,-42.32,;24.13,-42.27,;24.86,-40.91,;24.04,-39.61,;24.46,-38.12,;23.18,-37.25,;21.96,-38.21,;22.49,-39.66,;21.78,-41.02,)| Show InChI InChI=1S/C21H22ClN7O/c1-12(30)25-15-3-5-16(6-4-15)26-18-9-20(22)28-29-19(11-23-21(18)29)13-2-7-17-14(8-13)10-24-27-17/h2,7-11,15-16,26H,3-6H2,1H3,(H,24,27)(H,25,30)/t15-,16-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	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))	BDBM50526284 (CHEMBL4568715) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]ncc3c2)CC1 Show InChI InChI=1S/C20H22ClN7/c1-27-6-4-13(5-7-27)10-22-17-9-19(21)26-28-18(12-23-20(17)28)14-2-3-16-15(8-14)11-24-25-16/h2-3,8-9,11-13,22H,4-7,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	160	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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	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))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	180	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
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	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
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50526275 (CHEMBL4515949) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1 Show InChI InChI=1S/C24H22ClN7O/c25-22-13-20(27-17-8-10-33-11-9-17)23-26-14-21(32(23)31-22)15-6-7-18-19(12-15)30-24(29-18)28-16-4-2-1-3-5-16/h1-7,12-14,17,27H,8-11H2,(H2,28,29,30)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	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))	BDBM50526270 (CHEMBL4554474) Show SMILES COc1cc(ccc1C(N)=O)-c1cnc2ccc(NC(C)C)nn12 Show InChI InChI=1S/C17H19N5O2/c1-10(2)20-15-6-7-16-19-9-13(22(16)21-15)11-4-5-12(17(18)23)14(8-11)24-3/h4-10H,1-3H3,(H2,18,23)(H,20,21)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	218	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				3D Structure (crystal)
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))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	270	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))	BDBM192719 (KIRA analog, 1) Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	290	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))	BDBM50526287 (CHEMBL4525939) Show SMILES Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C17H15ClN6/c18-16-6-14(19-7-10-1-2-10)17-20-9-15(24(17)23-16)11-3-4-13-12(5-11)8-21-22-13/h3-6,8-10,19H,1-2,7H2,(H,21,22)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	303	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))	BDBM50526267 (CHEMBL4444939) Show SMILES N[C@H]1CC[C@@H](CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 |r,wU:4.7,wD:1.0,(81.96,-32.54,;80.63,-31.77,;80.63,-30.22,;79.3,-29.44,;77.97,-30.23,;77.96,-31.76,;79.29,-32.53,;76.64,-29.46,;76.63,-27.91,;75.3,-27.15,;75.3,-25.61,;73.97,-24.84,;76.63,-24.83,;77.97,-25.61,;79.42,-25.13,;80.33,-26.36,;79.44,-27.61,;77.97,-27.14,;80.14,-23.77,;81.68,-23.72,;82.41,-22.36,;81.59,-21.06,;82.01,-19.57,;80.73,-18.7,;79.51,-19.66,;80.04,-21.11,;79.32,-22.47,)| Show InChI InChI=1S/C19H20ClN7/c20-18-8-16(24-14-4-2-13(21)3-5-14)19-22-10-17(27(19)26-18)11-1-6-15-12(7-11)9-23-25-15/h1,6-10,13-14,24H,2-5,21H2,(H,23,25)/t13-,14-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	320	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))	BDBM50526269 (CHEMBL4516160) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc(F)c3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-21-13-23(27)34-36-22(15-30-25(21)36)17-11-19(28)24-20(12-17)32-26(33-24)31-18-5-3-2-4-6-18/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	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))	BDBM50526278 (CHEMBL4453631) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2)CC1 Show InChI InChI=1S/C26H27ClN8/c1-34-11-9-17(10-12-34)15-28-22-14-24(27)33-35-23(16-29-25(22)35)18-7-8-20-21(13-18)32-26(31-20)30-19-5-3-2-4-6-19/h2-8,13-14,16-17,28H,9-12,15H2,1H3,(H2,30,31,32)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	390	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))	BDBM192719 (KIRA analog, 1) Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	400	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))	BDBM192719 (KIRA analog, 1) Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	450	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))	BDBM50526284 (CHEMBL4568715) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]ncc3c2)CC1 Show InChI InChI=1S/C20H22ClN7/c1-27-6-4-13(5-7-27)10-22-17-9-19(21)26-28-18(12-23-20(17)28)14-2-3-16-15(8-14)11-24-25-16/h2-3,8-9,11-13,22H,4-7,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	470	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))	BDBM50526273 (CHEMBL4538288) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]c(Nc4ccccc4)nc3c2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-11-9-16(10-12-35)14-29-20-13-22(27)34-36-21(15-30-25(20)36)18-7-8-19-24(23(18)28)33-26(32-19)31-17-5-3-2-4-6-17/h2-8,13,15-16,29H,9-12,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	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))	BDBM50526271 (CHEMBL4468785) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]ncc4c3)n2n1 Show InChI InChI=1S/C18H17ClN6O/c19-17-8-15(22-13-3-5-26-6-4-13)18-20-10-16(25(18)24-17)11-1-2-14-12(7-11)9-21-23-14/h1-2,7-10,13,22H,3-6H2,(H,21,23)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	480	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))	BDBM50526275 (CHEMBL4515949) Show SMILES Clc1cc(NC2CCOCC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1 Show InChI InChI=1S/C24H22ClN7O/c25-22-13-20(27-17-8-10-33-11-9-17)23-26-14-21(32(23)31-22)15-6-7-18-19(12-15)30-24(29-18)28-16-4-2-1-3-5-16/h1-7,12-14,17,27H,8-11H2,(H2,28,29,30)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	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))	BDBM50526279 (CHEMBL4450996) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]c(Nc3ccccc3)nc2c1 Show InChI InChI=1S/C25H25ClN8/c1-33-11-9-18(10-12-33)28-21-14-23(26)32-34-22(15-27-24(21)34)16-7-8-19-20(13-16)31-25(30-19)29-17-5-3-2-4-6-17/h2-8,13-15,18,28H,9-12H2,1H3,(H2,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	670	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE 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	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	710	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))	BDBM50526277 (CHEMBL4588737) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2cc3nc(Nc4ccccc4)[nH]c3cc2F)CC1 Show InChI InChI=1S/C26H26ClFN8/c1-35-9-7-16(8-10-35)14-29-22-13-24(27)34-36-23(15-30-25(22)36)18-11-20-21(12-19(18)28)33-26(32-20)31-17-5-3-2-4-6-17/h2-6,11-13,15-16,29H,7-10,14H2,1H3,(H2,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	740	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
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM192719 (KIRA analog, 1) Show SMILES CC(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H23F3N6O/c1-15(2)25-35-22(23-24(31)32-12-13-36(23)25)20-10-11-21(19-9-4-3-8-18(19)20)34-26(37)33-17-7-5-6-16(14-17)27(28,29)30/h3-15H,1-2H3,(H2,31,32)(H2,33,34,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	760	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))	BDBM50526282 (CHEMBL4530582) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C19H20ClN7/c1-26-6-4-14(5-7-26)23-16-9-18(20)25-27-17(11-21-19(16)27)12-2-3-15-13(8-12)10-22-24-15/h2-3,8-11,14,23H,4-7H2,1H3,(H,22,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	770	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))	BDBM50526268 (CHEMBL4585763) Show SMILES Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1 Show InChI InChI=1S/C23H20ClN7/c24-21-11-19(25-12-14-6-7-14)22-26-13-20(31(22)30-21)15-8-9-17-18(10-15)29-23(28-17)27-16-4-2-1-3-5-16/h1-5,8-11,13-14,25H,6-7,12H2,(H2,27,28,29)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	810	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))	BDBM50526282 (CHEMBL4530582) Show SMILES CN1CCC(CC1)Nc1cc(Cl)nn2c(cnc12)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C19H20ClN7/c1-26-6-4-14(5-7-26)23-16-9-18(20)25-27-17(11-21-19(16)27)12-2-3-15-13(8-12)10-22-24-15/h2-3,8-11,14,23H,4-7H2,1H3,(H,22,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	830	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))	BDBM50526268 (CHEMBL4585763) Show SMILES Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1 Show InChI InChI=1S/C23H20ClN7/c24-21-11-19(25-12-14-6-7-14)22-26-13-20(31(22)30-21)15-8-9-17-18(10-15)29-23(28-17)27-16-4-2-1-3-5-16/h1-5,8-11,13-14,25H,6-7,12H2,(H2,27,28,29)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	840	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))	BDBM50526284 (CHEMBL4568715) Show SMILES CN1CCC(CNc2cc(Cl)nn3c(cnc23)-c2ccc3[nH]ncc3c2)CC1 Show InChI InChI=1S/C20H22ClN7/c1-27-6-4-13(5-7-27)10-22-17-9-19(21)26-28-18(12-23-20(17)28)14-2-3-16-15(8-14)11-24-25-16/h2-3,8-9,11-13,22H,4-7,10H2,1H3,(H,24,25)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	870	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

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