Compile Data Set for Download or QSAR

Found 32 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 7398   

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 [547-977] (Homo sapiens (Human))	BDBM192721 (KIRA analog, 3) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C28H23F3N6O/c1-27(11-12-27)25-36-22(23-24(32)33-13-14-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(15-17)28(29,30)31/h2-10,13-15H,11-12H2,1H3,(H2,32,33)(H2,34,35,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192720 (KIRA analog, 2) Show SMILES CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C28H25F3N6O/c1-27(2,3)25-36-22(23-24(32)33-13-14-37(23)25)20-11-12-21(19-10-5-4-9-18(19)20)35-26(38)34-17-8-6-7-16(15-17)28(29,30)31/h4-15H,1-3H3,(H2,32,33)(H2,34,35,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192734 (KIRA analog, 16) Show SMILES CSc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1 Show InChI InChI=1S/C28H26N6OS/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192722 (KIRA analog, 4) Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CCC1 Show InChI InChI=1S/C28H23F3N6O/c29-28(30,31)17-7-4-8-18(15-17)34-27(38)35-22-12-11-21(19-9-1-2-10-20(19)22)23-24-25(32)33-13-14-37(24)26(36-23)16-5-3-6-16/h1-2,4,7-16H,3,5-6H2,(H2,32,33)(H2,34,35,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192738 (KIRA analog, 20) Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2C(F)(F)F)CC1 Show InChI InChI=1S/C34H35F3N8O/c1-33(11-12-33)31-42-28(29-30(38)39-13-14-45(29)31)25-9-10-27(24-6-4-3-5-23(24)25)41-32(46)40-22-8-7-21(26(19-22)34(35,36)37)20-44-17-15-43(2)16-18-44/h3-10,13-14,19H,11-12,15-18,20H2,1-2H3,(H2,38,39)(H2,40,41,46)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192730 (KIRA analog, 12) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3ccccc3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H24N6O/c1-27(13-14-27)25-32-22(23-24(28)29-15-16-33(23)25)20-11-12-21(19-10-6-5-9-18(19)20)31-26(34)30-17-7-3-2-4-8-17/h2-12,15-16H,13-14H2,1H3,(H2,28,29)(H2,30,31,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192731 (KIRA analog, 13) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H23FN6O/c1-27(11-12-27)25-33-22(23-24(29)30-13-14-34(23)25)20-9-10-21(19-8-3-2-7-18(19)20)32-26(35)31-17-6-4-5-16(28)15-17/h2-10,13-15H,11-12H2,1H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192732 (KIRA analog, 14) Show SMILES Cc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1 Show InChI InChI=1S/C28H26N6O/c1-17-6-5-7-18(16-17)31-27(35)32-22-11-10-21(19-8-3-4-9-20(19)22)23-24-25(29)30-14-15-34(24)26(33-23)28(2)12-13-28/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192735 (KIRA analog, 17) Show SMILES COc1cc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)cc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O2/c1-28(9-10-28)26-37-23(24-25(33)34-11-12-38(24)26)21-7-8-22(20-6-4-3-5-19(20)21)36-27(39)35-17-13-16(29(30,31)32)14-18(15-17)40-2/h3-8,11-15H,9-10H2,1-2H3,(H2,33,34)(H2,35,36,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192733 (KIRA analog, 15) Show SMILES COc1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1 Show InChI InChI=1S/C28H26N6O2/c1-28(12-13-28)26-33-23(24-25(29)30-14-15-34(24)26)21-10-11-22(20-9-4-3-8-19(20)21)32-27(35)31-17-6-5-7-18(16-17)36-2/h3-11,14-16H,12-13H2,1-2H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192724 (KIRA analog, 6) Show SMILES CC1(COC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C28H23F3N6O2/c1-27(14-39-15-27)25-36-22(23-24(32)33-11-12-37(23)25)20-9-10-21(19-8-3-2-7-18(19)20)35-26(38)34-17-6-4-5-16(13-17)28(29,30)31/h2-13H,14-15H2,1H3,(H2,32,33)(H2,34,35,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192739 (KIRA analog, 21) Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4nc(n5ccnc(N)c45)C4(C)CC4)c4ccccc34)cc2)CC1 Show InChI InChI=1S/C33H36N8O/c1-33(13-14-33)31-38-28(29-30(34)35-15-16-41(29)31)26-11-12-27(25-6-4-3-5-24(25)26)37-32(42)36-23-9-7-22(8-10-23)21-40-19-17-39(2)18-20-40/h3-12,15-16H,13-14,17-21H2,1-2H3,(H2,34,35)(H2,36,37,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192725 (KIRA analog, 7) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)c2c(N)nccn12 Show InChI InChI=1S/C24H20F4N6O/c1-23(7-8-23)21-33-18(19-20(29)30-9-10-34(19)21)16-6-5-15(12-17(16)25)32-22(35)31-14-4-2-3-13(11-14)24(26,27)28/h2-6,9-12H,7-8H2,1H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192723 (KIRA analog, 5) Show SMILES Nc1nccn2c(nc(-c3ccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c4ccccc34)c12)C1CC1 Show InChI InChI=1S/C27H21F3N6O/c28-27(29,30)16-4-3-5-17(14-16)33-26(37)34-21-11-10-20(18-6-1-2-7-19(18)21)22-23-24(31)32-12-13-36(23)25(35-22)15-8-9-15/h1-7,10-15H,8-9H2,(H2,31,32)(H2,33,34,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	480	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192736 (KIRA analog, 18) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cc(F)cc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C28H22F4N6O/c1-27(8-9-27)25-37-22(23-24(33)34-10-11-38(23)25)20-6-7-21(19-5-3-2-4-18(19)20)36-26(39)35-17-13-15(28(30,31)32)12-16(29)14-17/h2-7,10-14H,8-9H2,1H3,(H2,33,34)(H2,35,36,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192728 (KIRA analog, 10) Show SMILES Cc1c(C)c(ccc1NC(=O)Nc1cccc(c1)C(F)(F)F)-c1nc(n2ccnc(N)c12)C1(C)CC1 Show InChI InChI=1S/C26H25F3N6O/c1-14-15(2)19(33-24(36)32-17-6-4-5-16(13-17)26(27,28)29)8-7-18(14)20-21-22(30)31-11-12-35(21)23(34-20)25(3)9-10-25/h4-8,11-13H,9-10H2,1-3H3,(H2,30,31)(H2,32,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM60931 (KIRA analog, 8) Show SMILES Cc1cc(NC(=O)Nc2cccc(c2)C(F)(F)F)ccc1-c1nc(n2ccnc(N)c12)C1(C)CC1 Show InChI InChI=1S/C25H23F3N6O/c1-14-12-17(32-23(35)31-16-5-3-4-15(13-16)25(26,27)28)6-7-18(14)19-20-21(29)30-10-11-34(20)22(33-19)24(2)8-9-24/h3-7,10-13H,8-9H2,1-2H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192737 (KIRA analog, 19) Show SMILES CNS(=O)(=O)c1cccc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)c1 Show InChI InChI=1S/C28H27N7O3S/c1-28(12-13-28)26-34-23(24-25(29)31-14-15-35(24)26)21-10-11-22(20-9-4-3-8-19(20)21)33-27(36)32-17-6-5-7-18(16-17)39(37,38)30-2/h3-11,14-16,30H,12-13H2,1-2H3,(H2,29,31)(H2,32,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192743 (KIRA analog, 25) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)NC3CCCCC3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C27H30N6O/c1-27(13-14-27)25-32-22(23-24(28)29-15-16-33(23)25)20-11-12-21(19-10-6-5-9-18(19)20)31-26(34)30-17-7-3-2-4-8-17/h5-6,9-12,15-17H,2-4,7-8,13-14H2,1H3,(H2,28,29)(H2,30,31,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192727 (KIRA analog, 9) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)c2c(N)nccn12 Show InChI InChI=1S/C24H20ClF3N6O/c1-23(7-8-23)21-33-18(19-20(29)30-9-10-34(19)21)16-6-5-15(12-17(16)25)32-22(35)31-14-4-2-3-13(11-14)24(26,27)28/h2-6,9-12H,7-8H2,1H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192741 (KIRA analog, 23) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)NCc3ccccc3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C28H26N6O/c1-28(13-14-28)26-33-23(24-25(29)30-15-16-34(24)26)21-11-12-22(20-10-6-5-9-19(20)21)32-27(35)31-17-18-7-3-2-4-8-18/h2-12,15-16H,13-14,17H2,1H3,(H2,29,30)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192742 (KIRA analog, 24) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)NCCc3ccccc3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C29H28N6O/c1-29(14-15-29)27-34-24(25-26(30)31-17-18-35(25)27)22-11-12-23(21-10-6-5-9-20(21)22)33-28(36)32-16-13-19-7-3-2-4-8-19/h2-12,17-18H,13-16H2,1H3,(H2,30,31)(H2,32,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192746 (KIRA analog, 28) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)NC3CC3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C24H24N6O/c1-24(10-11-24)22-29-19(20-21(25)26-12-13-30(20)22)17-8-9-18(16-5-3-2-4-15(16)17)28-23(31)27-14-6-7-14/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H2,25,26)(H2,27,28,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192740 (KIRA analog, 22) Show SMILES Cc1cc(NC(=O)Nc2ccc(-c3nc(n4ccnc(N)c34)C3(C)CC3)c3ccccc23)n[nH]1 Show InChI InChI=1S/C25H24N8O/c1-14-13-19(32-31-14)29-24(34)28-18-8-7-17(15-5-3-4-6-16(15)18)20-21-22(26)27-11-12-33(21)23(30-20)25(2)9-10-25/h3-8,11-13H,9-10H2,1-2H3,(H2,26,27)(H3,28,29,31,32,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192747 (KIRA analog, 29) Show SMILES CN(C(=O)Nc1ccc(-c2nc(n3ccnc(N)c23)C2(C)CC2)c2ccccc12)c1cccc(c1)C(F)(F)F Show InChI InChI=1S/C29H25F3N6O/c1-28(12-13-28)26-36-23(24-25(33)34-14-15-38(24)26)21-10-11-22(20-9-4-3-8-19(20)21)35-27(39)37(2)18-7-5-6-17(16-18)29(30,31)32/h3-11,14-16H,12-13H2,1-2H3,(H2,33,34)(H,35,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192729 (KIRA analog, 11) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)Nc3cccc(c3)C(F)(F)F)c(F)c2F)c2c(N)nccn12 Show InChI InChI=1S/C24H19F5N6O/c1-23(7-8-23)21-34-18(19-20(30)31-9-10-35(19)21)14-5-6-15(17(26)16(14)25)33-22(36)32-13-4-2-3-12(11-13)24(27,28)29/h2-6,9-11H,7-8H2,1H3,(H2,30,31)(H2,32,33,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192744 (KIRA analog, 26) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)N3CCOCC3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C25H26N6O2/c1-25(8-9-25)23-29-20(21-22(26)27-10-11-31(21)23)18-6-7-19(17-5-3-2-4-16(17)18)28-24(32)30-12-14-33-15-13-30/h2-7,10-11H,8-9,12-15H2,1H3,(H2,26,27)(H,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192748 (KIRA analog, 30) Show SMILES CC(C)(C)c1nc(-c2ccc(NC(=O)N3CCN(C3=O)c3cccc(c3)C(F)(F)F)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C31H28F3N7O2/c1-30(2,3)27-38-24(25-26(35)36-13-14-40(25)27)22-11-12-23(21-10-5-4-9-20(21)22)37-28(42)41-16-15-39(29(41)43)19-8-6-7-18(17-19)31(32,33)34/h4-14,17H,15-16H2,1-3H3,(H2,35,36)(H,37,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192749 (KIRA analog, 31) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)OCCc3ccccc3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C29H27N5O2/c1-29(14-15-29)27-33-24(25-26(30)31-16-17-34(25)27)22-11-12-23(21-10-6-5-9-20(21)22)32-28(35)36-18-13-19-7-3-2-4-8-19/h2-12,16-17H,13-15,18H2,1H3,(H2,30,31)(H,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192750 (KIRA analog, 32) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)OCC(=O)c3ccccc3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C29H25N5O3/c1-29(13-14-29)27-33-24(25-26(30)31-15-16-34(25)27)21-11-12-22(20-10-6-5-9-19(20)21)32-28(36)37-17-23(35)18-7-3-2-4-8-18/h2-12,15-16H,13-14,17H2,1H3,(H2,30,31)(H,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 [547-977] (Homo sapiens (Human))	BDBM192745 (KIRA analog, 27) Show SMILES CC1(CC1)c1nc(-c2ccc(NC(=O)N3CCCCC3)c3ccccc23)c2c(N)nccn12 Show InChI InChI=1S/C26H28N6O/c1-26(11-12-26)24-30-21(22-23(27)28-13-16-32(22)24)19-9-10-20(18-8-4-3-7-17(18)19)29-25(33)31-14-5-2-6-15-31/h3-4,7-10,13,16H,2,5-6,11-12,14-15H2,1H3,(H2,27,28)(H,29,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Washington					Assay Description 5′-Carboxyfluorescein (FAM)- and 3′-Black Hole Quencher (BHQ)-labeled XBP1 single stemloop mini-substrate (5′FAM-CUGAGUCCGCAGCACUCA...				ACS Chem Biol 11: 2195-205 (2016) Article DOI: 10.1021/acschembio.5b00940 BindingDB Entry DOI: 10.7270/Q2ZK5FGQ
					More data for this Ligand-Target Pair