Compile Data Set for Download or QSAR

Found 1819 hits Enz. Inhib. hit(s) with Target = 'Inositol-requiring protein 1 (IRE1a)'   

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))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50308060 (16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...) Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM2579 ((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...) Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013814 (CHEMBL3265270 | US10323013, Compound 30) Show SMILES CN1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C14H13NO4/c1-15-5-4-8-9-2-3-12(17)11(7-16)13(9)19-14(18)10(8)6-15/h2-3,7,17H,4-6H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	138	n/a	n/a	n/a	n/a	n/a
The Wistar Institute Curated by ChEMBL					Assay Description Binding affinity to human polyhisitdine-tagged/puritin-fused IRE1 by surface plasmon resonance analysis				J Med Chem 62: 5404-5413 (2019) Article DOI: 10.1021/acs.jmedchem.9b00269 BindingDB Entry DOI: 10.7270/Q25B05Q3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM482158 (BDBM50242742 | TAE684) Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)N1CCC(CC1)N1CCN(C)CC1 Show InChI InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)	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	n/a	180	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50501937 (CHEMBL4524928) Show SMILES Oc1ccc2c3CCNCc3c(=O)oc2c1C=O Show InChI InChI=1S/C13H11NO4/c15-6-10-11(16)2-1-8-7-3-4-14-5-9(7)13(17)18-12(8)10/h1-2,6,14,16H,3-5H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	295	n/a	n/a	n/a	n/a	n/a
The Wistar Institute Curated by ChEMBL					Assay Description Binding affinity to human polyhisitdine-tagged/puritin-fused IRE1 by surface plasmon resonance analysis				J Med Chem 62: 5404-5413 (2019) Article DOI: 10.1021/acs.jmedchem.9b00269 BindingDB Entry DOI: 10.7270/Q25B05Q3
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50331096 (4-(4-fluoro-2-methyl-1H-indol-5-yloxy)-6-methoxy-7...) Show SMILES COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1 Show InChI InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM4814 (CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...) Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM25919 (BMS-345541 | BMS345541 | CHEMBL471496 | N-(2-amino...) Show SMILES Cc1cnc2c(NCCN)nc3ccc(C)cc3n12 Show InChI InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50332294 (CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...) Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM60665 (BDBM50249542 | US9145414, R406 | US9212178, R406) Show SMILES COc1cc(Nc2ncc(F)c(Nc3ccc4OC(C)(C)C(=O)Nc4n3)n2)cc(OC)c1OC Show InChI InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM31095 (5-[(Z)-(5-fluoranyl-2-oxidanylidene-1H-indol-3-yli...) Show SMILES Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1 Show InChI InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50026612 (BIBF-1120 | Nintedanib | US10981896, Compound Nint...) Show SMILES COC(=O)c1ccc2\C(=C(\Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 Show InChI InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50326053 (CHEMBL608533 | PKC-412) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355501 (INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...) Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355496 (CHEMBL1908397) Show SMILES O=C(N1CCNCC1)c1ccc(\C=C\c2n[nH]c3ccccc23)cc1 Show InChI InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM13534 (CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...) Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1 Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355499 (CHEMBL1908395 | CHEMBL1908842) Show SMILES CN(C)CC(=O)N1CCC(CC1)c1ccc(NC(=O)c2ncc([nH]2)C#N)c(c1)C1=CCCCC1 |t:31| Show InChI InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM31085 (1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...) Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM26474 (5-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino...) Show SMILES CN(c1ccc2c(C)n(C)nc2c1)c1ccnc(Nc2ccc(C)c(c2)S(N)(=O)=O)n1 Show InChI InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355504 (CHEMBL1908393) Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)NC4=CCC(F)C=C4)cc3F)ccnc2cc1OCCCN1CCOCC1 |c:26,t:21| Show InChI InChI=1S/C34H36F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3,5-9,12,19-22H,2,4,10-11,13-18H2,1H3,(H,38,41)(H,39,42)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50237710 (4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM25121 (4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...) Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355495 (CHEMBL1908391) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nc(cs3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50132260 (2-(2-Chloro-4-iodo-phenylamino)-N-cyclopropylmetho...) Show SMILES Fc1ccc(C(=O)NOCC2CC2)c(Nc2ccc(I)cc2Cl)c1F Show InChI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM5931 (BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...) Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1 Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM25117 (AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...) Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1 Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM26300 (2-{3-[(7-{3-[ethyl(2-hydroxyethyl)amino]propoxy}qu...) Show SMILES CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1 Show InChI InChI=1S/C26H30FN7O3/c1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM24654 (4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...) Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1 Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50306682 ((R)-3-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)-5-(1...) Show SMILES C[C@@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50300690 (1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morph...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1 Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50326054 (CHEMBL1240703) Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4[C@H](O)NC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r| Show InChI InChI=1S/C35H30N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31,33,41H,17H2,1-3H3,(H,36,40)/t23-,24-,31-,33+,35+/m1/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM13535 (4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin...) Show SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1 Show InChI InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding affinity to ERN1				Blood 114: 2984-92 (2009) Article DOI: 10.1182/blood-2009-05-222034 BindingDB Entry DOI: 10.7270/Q2PN95V2
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM24773 (AMG 706 | AMG-706 | Motesanib | N-(3,3-dimethyl-1,...) Show SMILES CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc12 Show InChI InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM32362 (5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...) Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1 Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM13533 (1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...) Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM4552 (4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...) Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50355494 (CHEMBL1908396) Show SMILES COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1 Show InChI InChI=1S/C24H24N4O5S/c1-14(23-26-9-10-34-23)27-24(29)28-17-6-5-15(11-20(17)30-2)33-19-7-8-25-18-13-22(32-4)21(31-3)12-16(18)19/h5-14H,1-4H3,(H2,27,28,29)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM4779 (CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...) Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM12621 (2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...) Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM31088 (1-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-y...) Show SMILES Cn1c(Nc2ccc(cc2)C(F)(F)F)nc2cc(Oc3ccnc(c3)-c3ncc([nH]3)C(F)(F)F)ccc12 Show InChI InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM25617 (N-[3-({5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl}carb...) Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F Show InChI InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM25013 (4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S...) Show SMILES CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)-c1nonc1N |r| Show InChI InChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM60589 (6-{[6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4...) Show SMILES Cn1cc(cn1)-c1ccc2nnc(Sc3ccc4ncccc4c3)n2n1 Show InChI InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50300690 (1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morph...) Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1 Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM15138 (5-indazolyl pyridine 11g | 5-{5-[(2S)-2-amino-3-ph...) Show SMILES Cc1n[nH]c2ccc(cc12)-c1cncc(OC[C@@H](N)Cc2ccccc2)c1 |r| Show InChI InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a
Ambit Biosciences Curated by ChEMBL					Assay Description Binding constant for ERN1 kinase domain				Nat Biotechnol 29: 1046-51 (2011) Article DOI: 10.1038/nbt.1990 BindingDB Entry DOI: 10.7270/Q25D8S70
					More data for this Ligand-Target Pair

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