Compile Data Set for Download or QSAR

Found 82 hits with Last Name = 'del valle' and Initial = 'jr'   

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
Prothrombin (Homo sapiens (Human))	BDBM50210424 ((2S,3aS,7aS)-1-[3-chloro-2-((S)-(2S,3R)-2-hydroxy-...) Show SMILES CC(C)[C@H](Cl)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H42ClN5O4/c1-19(2)27(33)28(37-31(41)26(39)16-20-8-4-3-5-9-20)32(42)38-24-11-7-6-10-23(24)17-25(38)30(40)36-18-21-12-14-22(15-13-21)29(34)35/h3-5,8-9,12-15,19,23-28,39H,6-7,10-11,16-18H2,1-2H3,(H3,34,35)(H,36,40)(H,37,41)/t23-,24-,25-,26+,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210431 ((2S,3aS,7aS)-1-[2-((R)-(2S,3R)-2-hydroxy-3-phenyl-...) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O4/c1-3-20(2)28(36-31(40)27(38)17-21-9-5-4-6-10-21)32(41)37-25-12-8-7-11-24(25)18-26(37)30(39)35-19-22-13-15-23(16-14-22)29(33)34/h4-6,9-10,13-16,20,24-28,38H,3,7-8,11-12,17-19H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t20-,24-,25-,26-,27+,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210427 ((2S,3aS,7aS)-1-[2-cyclohexyl-2-((R)-2-hydroxy-3-ph...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)C(NC(=O)[C@H](O)Cc2ccccc2)C2CCCCC2)cc1 |w:22.24| Show InChI InChI=1S/C34H45N5O4/c35-31(36)25-17-15-23(16-18-25)21-37-32(41)28-20-26-13-7-8-14-27(26)39(28)34(43)30(24-11-5-2-6-12-24)38-33(42)29(40)19-22-9-3-1-4-10-22/h1,3-4,9-10,15-18,24,26-30,40H,2,5-8,11-14,19-21H2,(H3,35,36)(H,37,41)(H,38,42)/t26-,27-,28-,29+,30?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210435 ((S)-1-[(2R,3R)-2-((R)-2-hydroxy-3-phenyl-propionyl...) Show SMILES CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H37N5O4/c1-3-18(2)24(32-27(36)23(34)16-19-8-5-4-6-9-19)28(37)33-15-7-10-22(33)26(35)31-17-20-11-13-21(14-12-20)25(29)30/h4-6,8-9,11-14,18,22-24,34H,3,7,10,15-17H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)/t18-,22+,23-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210428 ((2S,3aR,5S,6S,7aS)-1-{(S)-3-chloro-2-[(S)-3-hydrox...) Show SMILES CO[C@H](CO)C(=O)N[C@H]([C@@H](Cl)C(C)C)C(=O)N1[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:34| Show InChI InChI=1S/C26H43ClN6O7/c1-13(2)21(27)22(31-24(38)20(12-34)40-3)25(39)33-16-10-19(36)18(35)9-15(16)8-17(33)23(37)30-6-4-14-5-7-32(11-14)26(28)29/h5,13,15-22,34-36H,4,6-12H2,1-3H3,(H3,28,29)(H,30,37)(H,31,38)/t15-,16+,17+,18+,19+,20-,21+,22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013820 (CHEMBL3265274 | US10323013, Compound 34) Show SMILES NC(=N)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013820 (CHEMBL3265274 | US10323013, Compound 34) Show SMILES NC(=N)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C14H13N3O4/c15-14(16)17-4-3-7-8-1-2-11(19)10(6-18)12(8)21-13(20)9(7)5-17/h1-2,6,19H,3-5H2,(H3,15,16)	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	47	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210423 ((2S,3aS,7aS)-1-[(S)-2-((R)-2-hydroxy-propionylamin...) Show SMILES CC[C@H](C)[C@@H](NC(=O)[C@@H](C)O)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C26H39N5O4/c1-4-15(2)22(30-24(33)16(3)32)26(35)31-20-8-6-5-7-19(20)13-21(31)25(34)29-14-17-9-11-18(12-10-17)23(27)28/h9-12,15-16,19-22,32H,4-8,13-14H2,1-3H3,(H3,27,28)(H,29,34)(H,30,33)/t15-,16+,19-,20-,21-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	53	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210432 ((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O4/c1-20(2)16-25(36-31(40)28(38)17-21-8-4-3-5-9-21)32(41)37-26-11-7-6-10-24(26)18-27(37)30(39)35-19-22-12-14-23(15-13-22)29(33)34/h3-5,8-9,12-15,20,24-28,38H,6-7,10-11,16-19H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t24-,25+,26-,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210425 ((2S,3aS,7aS)-1-((S)-2-(R)-amino-3-methyl-pentanoyl...) Show SMILES CC[C@H](C)[C@@H](N)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C23H35N5O2/c1-3-14(2)20(24)23(30)28-18-7-5-4-6-17(18)12-19(28)22(29)27-13-15-8-10-16(11-9-15)21(25)26/h8-11,14,17-20H,3-7,12-13,24H2,1-2H3,(H3,25,26)(H,27,29)/t14-,17-,18-,19-,20+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013802 (CHEMBL3265261 | US10323013, Compound 21b) Show SMILES Oc1ccc2c3CCN(Cc3c(=O)oc2c1C=O)C(=O)OCC=C Show InChI InChI=1S/C17H15NO6/c1-2-7-23-17(22)18-6-5-10-11-3-4-14(20)13(9-19)15(11)24-16(21)12(10)8-18/h2-4,9,20H,1,5-8H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	111	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013802 (CHEMBL3265261 | US10323013, Compound 21b) Show SMILES Oc1ccc2c3CCN(Cc3c(=O)oc2c1C=O)C(=O)OCC=C Show InChI InChI=1S/C17H15NO6/c1-2-7-23-17(22)18-6-5-10-11-3-4-14(20)13(9-19)15(11)24-16(21)12(10)8-18/h2-4,9,20H,1,5-8H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	111	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013817 (CHEMBL3265271 | US10323013, Compound 31) Show SMILES Oc1ccc2c3CCN(Cc4ccccc4)Cc3c(=O)oc2c1C=O Show InChI InChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2	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	113	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013817 (CHEMBL3265271 | US10323013, Compound 31) Show SMILES Oc1ccc2c3CCN(Cc4ccccc4)Cc3c(=O)oc2c1C=O Show InChI InChI=1S/C20H17NO4/c22-12-17-18(23)7-6-15-14-8-9-21(10-13-4-2-1-3-5-13)11-16(14)20(24)25-19(15)17/h1-7,12,23H,8-11H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	113	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013831 (CHEMBL3265285) Show SMILES Oc1ccc2c(CCCCNC(=O)OCC=C)cc(=O)oc2c1C=O Show InChI InChI=1S/C18H19NO6/c1-2-9-24-18(23)19-8-4-3-5-12-10-16(22)25-17-13(12)6-7-15(21)14(17)11-20/h2,6-7,10-11,21H,1,3-5,8-9H2,(H,19,23)	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	118	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013832 (CHEMBL3265286) Show SMILES Oc1ccc2c3CCCN(Cc3c(=O)oc2c1C=O)C(=O)OCC=C Show InChI InChI=1S/C18H17NO6/c1-2-8-24-18(23)19-7-3-4-11-12-5-6-15(21)14(10-20)16(12)25-17(22)13(11)9-19/h2,5-6,10,21H,1,3-4,7-9H2	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	118	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210429 ((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:36| Show InChI InChI=1S/C31H46N6O4/c1-20(2)16-24(35-29(40)27(38)17-21-8-4-3-5-9-21)30(41)37-25-11-7-6-10-23(25)18-26(37)28(39)34-14-12-22-13-15-36(19-22)31(32)33/h3-5,8-9,13,20,23-27,38H,6-7,10-12,14-19H2,1-2H3,(H3,32,33)(H,34,39)(H,35,40)/t23-,24+,25-,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013833 (CHEMBL3265287) Show SMILES Oc1ccc2c3CCCCN(Cc3c(=O)oc2c1C=O)C(=O)OCC=C Show InChI InChI=1S/C19H19NO6/c1-2-9-25-19(24)20-8-4-3-5-12-13-6-7-16(22)15(11-21)17(13)26-18(23)14(12)10-20/h2,6-7,11,22H,1,3-5,8-10H2	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	150	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210433 (CHEMBL397123 | {(S)-1-[(2S,3aS,7aS)-2-(4-carbamimi...) Show SMILES CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C28H43N5O4/c1-6-17(2)23(32-27(36)37-28(3,4)5)26(35)33-21-10-8-7-9-20(21)15-22(33)25(34)31-16-18-11-13-19(14-12-18)24(29)30/h11-14,17,20-23H,6-10,15-16H2,1-5H3,(H3,29,30)(H,31,34)(H,32,36)/t17-,20-,21-,22-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	171	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013830 (CHEMBL3265284) Show SMILES Oc1ccc2c(CCCNC(=O)OCC=C)cc(=O)oc2c1C=O Show InChI InChI=1S/C17H17NO6/c1-2-8-23-17(22)18-7-3-4-11-9-15(21)24-16-12(11)5-6-14(20)13(16)10-19/h2,5-6,9-10,20H,1,3-4,7-8H2,(H,18,22)	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	181	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					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	US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					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	200	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013795 (CHEMBL272357) Show SMILES Cc1cc(=O)oc2c(C=O)c(O)ccc12 Show InChI InChI=1S/C11H8O4/c1-6-4-10(14)15-11-7(6)2-3-9(13)8(11)5-12/h2-5,13H,1H3	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	206	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210426 ((2S,3aS,6R,7aS)-6-hydroxy-1-[(R)-2-((R)-2-hydroxy-...) Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)Cc1ccccc1)C(=O)N1[C@H]2C[C@H](O)CC[C@H]2C[C@H]1C(=O)NCCC1=CCN(C1)C(N)=N |t:37| Show InChI InChI=1S/C31H46N6O5/c1-19(2)14-24(35-29(41)27(39)15-20-6-4-3-5-7-20)30(42)37-25-17-23(38)9-8-22(25)16-26(37)28(40)34-12-10-21-11-13-36(18-21)31(32)33/h3-7,11,19,22-27,38-39H,8-10,12-18H2,1-2H3,(H3,32,33)(H,34,40)(H,35,41)/t22-,23+,24+,25-,26-,27+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013819 (CHEMBL3265273 | US10323013, Compound 33) Show SMILES CC(=C)CN1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C17H17NO4/c1-10(2)7-18-6-5-11-12-3-4-15(20)14(9-19)16(12)22-17(21)13(11)8-18/h3-4,9,20H,1,5-8H2,2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	255	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013819 (CHEMBL3265273 | US10323013, Compound 33) Show SMILES CC(=C)CN1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C17H17NO4/c1-10(2)7-18-6-5-11-12-3-4-15(20)14(9-19)16(12)22-17(21)13(11)8-18/h3-4,9,20H,1,5-8H2,2H3	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	255	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013829 (CHEMBL3265283) Show SMILES Oc1ccc2c(CCNC(=O)OCC=C)cc(=O)oc2c1C=O Show InChI InChI=1S/C16H15NO6/c1-2-7-22-16(21)17-6-5-10-8-14(20)23-15-11(10)3-4-13(19)12(15)9-18/h2-4,8-9,19H,1,5-7H2,(H,17,21)	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	296	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013818 (CHEMBL3265272 | US10323013, Compound 32) Show SMILES Oc1ccc2c3CCN(Cc4ccc(F)cc4)Cc3c(=O)oc2c1C=O Show InChI InChI=1S/C20H16FNO4/c21-13-3-1-12(2-4-13)9-22-8-7-14-15-5-6-18(24)17(11-23)19(15)26-20(25)16(14)10-22/h1-6,11,24H,7-10H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	303	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013818 (CHEMBL3265272 | US10323013, Compound 32) Show SMILES Oc1ccc2c3CCN(Cc4ccc(F)cc4)Cc3c(=O)oc2c1C=O Show InChI InChI=1S/C20H16FNO4/c21-13-3-1-12(2-4-13)9-22-8-7-14-15-5-6-18(24)17(11-23)19(15)26-20(25)16(14)10-22/h1-6,11,24H,7-10H2	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	303	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210430 ((2S,3aS,6R,7aS)-1-[3-chloro-2-((S)-(2S,3R)-2-hydro...) Show SMILES [#6]-[#6](-[#6])-[#6@H](Cl)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H45ClN6O5/c1-17(2)24(30)25(35-27(40)23(38)14-18-8-4-3-5-9-18)28(41)36-21-16-20(37)11-10-19(21)15-22(36)26(39)33-12-6-7-13-34-29(31)32/h3-5,8-9,17,19-25,37-38H,6-7,10-16H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)/t19-,20+,21-,22-,23+,24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL 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
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013813 (CHEMBL3265269 | US10323013, Compound 29) Show SMILES CC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C15H13NO5/c1-8(18)16-5-4-9-10-2-3-13(19)12(7-17)14(10)21-15(20)11(9)6-16/h2-3,7,19H,4-6H2,1H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	312	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013813 (CHEMBL3265269 | US10323013, Compound 29) Show SMILES CC(=O)N1CCc2c(C1)c(=O)oc1c(C=O)c(O)ccc21 Show InChI InChI=1S/C15H13NO5/c1-8(18)16-5-4-9-10-2-3-13(19)12(7-17)14(10)21-15(20)11(9)6-16/h2-3,7,19H,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	312	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210436 ((2S,3aS,7aS)-1-[(S)-3-methyl-2-((R)-3-phenyl-propi...) Show SMILES CC[C@H](C)[C@@H](NC(=O)CCc1ccccc1)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C32H43N5O3/c1-3-21(2)29(36-28(38)18-15-22-9-5-4-6-10-22)32(40)37-26-12-8-7-11-25(26)19-27(37)31(39)35-20-23-13-16-24(17-14-23)30(33)34/h4-6,9-10,13-14,16-17,21,25-27,29H,3,7-8,11-12,15,18-20H2,1-2H3,(H3,33,34)(H,35,39)(H,36,38)/t21-,25-,26-,27-,29+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	334	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013828 (CHEMBL3265282) Show SMILES Oc1ccc2c(CNC(=O)OCC=C)cc(=O)oc2c1C=O Show InChI InChI=1S/C15H13NO6/c1-2-5-21-15(20)16-7-9-6-13(19)22-14-10(9)3-4-12(18)11(14)8-17/h2-4,6,8,18H,1,5,7H2,(H,16,20)	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	472	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210434 ((2S,3aS,7aS)-1-[(S)-2-((R)-acetylamino)-3-methyl-p...) Show SMILES CC[C@H](C)[C@@H](NC(C)=O)C(=O)N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)NCc1ccc(cc1)C(N)=N Show InChI InChI=1S/C25H37N5O3/c1-4-15(2)22(29-16(3)31)25(33)30-20-8-6-5-7-19(20)13-21(30)24(32)28-14-17-9-11-18(12-10-17)23(26)27/h9-12,15,19-22H,4-8,13-14H2,1-3H3,(H3,26,27)(H,28,32)(H,29,31)/t15-,19-,20-,21-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	786	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013812 (CHEMBL3265268 | US10323013, Compound 28) Show SMILES Oc1ccc2c3CCNCc3c(=O)oc2c1C1OCCCO1 Show InChI InChI=1S/C16H17NO5/c18-12-3-2-10-9-4-5-17-8-11(9)15(19)22-14(10)13(12)16-20-6-1-7-21-16/h2-3,16-18H,1,4-8H2	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	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013812 (CHEMBL3265268 | US10323013, Compound 28) Show SMILES Oc1ccc2c3CCNCc3c(=O)oc2c1C1OCCCO1 Show InChI InChI=1S/C16H17NO5/c18-12-3-2-10-9-4-5-17-8-11(9)15(19)22-14(10)13(12)16-20-6-1-7-21-16/h2-3,16-18H,1,4-8H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem	US Patent	n/a	n/a	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210437 ((2S,3aS,7aS)-1-[(R)-2-((R)-2-hydroxy-3-phenyl-prop...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@@H](-[#6]-[#6@@H]-2-[#6]-[#6]-[#6]-[#6]-[#6@H]-1-2)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H46N6O4/c1-19(2)16-22(34-27(38)25(36)17-20-10-4-3-5-11-20)28(39)35-23-13-7-6-12-21(23)18-24(35)26(37)32-14-8-9-15-33-29(30)31/h3-5,10-11,19,21-25,36H,6-9,12-18H2,1-2H3,(H,32,37)(H,34,38)(H4,30,31,33)/t21-,22+,23-,24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM416659 (US10323013, Compound 37 | allyl 7-(3-ethoxy-3-oxop...) Show SMILES CCOC(=O)C=Cc1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013823 (CHEMBL3265277) Show SMILES CCOC(=O)\C=C\c1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C21H21NO7/c1-3-11-28-21(26)22-10-9-13-14-5-7-17(23)15(6-8-18(24)27-4-2)19(14)29-20(25)16(13)12-22/h3,5-8,23H,1,4,9-12H2,2H3/b8-6+	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	1.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013807 (CHEMBL3265264 | US10323013, Compound 24) Show SMILES Oc1ccc2c3CCN(Cc3c(=O)oc2c1C1OCCCO1)C(=O)OCC=C Show InChI InChI=1S/C20H21NO7/c1-2-8-27-20(24)21-7-6-12-13-4-5-15(22)16(19-25-9-3-10-26-19)17(13)28-18(23)14(12)11-21/h2,4-5,19,22H,1,3,6-11H2	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013807 (CHEMBL3265264 | US10323013, Compound 24) Show SMILES Oc1ccc2c3CCN(Cc3c(=O)oc2c1C1OCCCO1)C(=O)OCC=C Show InChI InChI=1S/C20H21NO7/c1-2-8-27-20(24)21-7-6-12-13-4-5-15(22)16(19-25-9-3-10-26-19)17(13)28-18(23)14(12)11-21/h2,4-5,19,22H,1,3,6-11H2	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	3.05E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
RAC-alpha serine/threonine-protein kinase (Homo sapiens (Human))	BDBM50358345 (CHEMBL1922695) Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6@H]-2-[#6@@H](-[#6]-[#8]-[#6](=O)-[#7]-1-2)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C43H55N9O8/c1-27(2)36(40(56)48-32(23-28-13-6-3-7-14-28)37(53)47-24-29-15-8-4-9-16-29)51-39(55)35-21-20-34-33(26-60-43(58)52(34)35)49-38(54)31(19-12-22-46-41(44)45)50-42(57)59-25-30-17-10-5-11-18-30/h3-11,13-18,27,31-36H,12,19-26H2,1-2H3,(H,47,53)(H,48,56)(H,49,54)(H,50,57)(H,51,55)(H4,44,45,46)/t31-,32?,33+,34-,35-,36-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of His-tagged ATP-binding domain of AKT1 assessed as GRPRTSSFAEG crosstide phosphorylation using [33P]ATP				Bioorg Med Chem Lett 21: 7166-9 (2011) Article DOI: 10.1016/j.bmcl.2011.09.079 BindingDB Entry DOI: 10.7270/Q2GX4C0B
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013825 (CHEMBL3265279 | US10323013, Compound 40) Show SMILES OC(=O)c1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C17H15NO7/c1-2-7-24-17(23)18-6-5-9-10-3-4-12(19)13(15(20)21)14(10)25-16(22)11(9)8-18/h2-4,19H,1,5-8H2,(H,20,21)	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	4.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013825 (CHEMBL3265279 | US10323013, Compound 40) Show SMILES OC(=O)c1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C17H15NO7/c1-2-7-24-17(23)18-6-5-9-10-3-4-12(19)13(15(20)21)14(10)25-16(22)11(9)8-18/h2-4,19H,1,5-8H2,(H,20,21)	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4.11E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50210438 ((2S,3aS,6R,7aS)-6-hydroxy-1-[(R)-2-((R)-2-hydroxy-...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#8])-[#6]-c1ccccc1)-[#6](=O)-[#7]-1-[#6@H]-2-[#6]-[#6@H](-[#8])-[#6]-[#6]-[#6@H]-2-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7] Show InChI InChI=1S/C29H46N6O5/c1-18(2)14-22(34-27(39)25(37)15-19-8-4-3-5-9-19)28(40)35-23-17-21(36)11-10-20(23)16-24(35)26(38)32-12-6-7-13-33-29(30)31/h3-5,8-9,18,20-25,36-37H,6-7,10-17H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)/t20-,21+,22+,23-,24-,25+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Université de Montréal Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 17: 3480-5 (2007) Article DOI: 10.1016/j.bmcl.2007.03.075 BindingDB Entry DOI: 10.7270/Q25M65FJ
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013826 (CHEMBL3265280) Show SMILES COC(=O)c1c(O)ccc2c3CCN(Cc3c(=O)oc12)C(=O)OCC=C Show InChI InChI=1S/C18H17NO7/c1-3-8-25-18(23)19-7-6-10-11-4-5-13(20)14(17(22)24-2)15(11)26-16(21)12(10)9-19/h3-5,20H,1,6-9H2,2H3	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	5.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM416662 (3-allyl 7-methyl 8-hydroxy-5-oxo-4,5-dihydro-1H-ch...) Show SMILES COC(=O)C1C2OC(=O)C3=C(CCN(C3)C(=O)OCC=C)C2=CC=C1O |c:23,25,t:9| Show InChI InChI=1S/C18H19NO7/c1-3-8-25-18(23)19-7-6-10-11-4-5-13(20)14(17(22)24-2)15(11)26-16(21)12(10)9-19/h3-5,14-15,20H,1,6-9H2,2H3	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. LEE MOFFITT CANCER CENTER AND RESEARCH INSTITUTE, INC. US Patent					Assay Description All compounds were evaluated by FRET-suppression assay in side-by-side experiments using 21b as a control inhibitor (Table 2). Protection of the alde...				US Patent US10323013 (2019) BindingDB Entry DOI: 10.7270/Q24J0HH9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013794 (CHEMBL3265255) Show SMILES Oc1ccc2ccccc2c1C=O Show InChI InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H	PDB MMDB Reactome pathway UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	9.73E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1 (Homo sapiens (Human))	BDBM50013793 (CHEMBL3192687) Show SMILES Oc1ccc2ccccc2c1\C=N\S(=O)(=O)c1cccs1 Show InChI InChI=1S/C15H11NO3S2/c17-14-8-7-11-4-1-2-5-12(11)13(14)10-16-21(18,19)15-6-3-9-20-15/h1-10,17H/b16-10+	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	9.94E+3	n/a	n/a	n/a	n/a	n/a	n/a
H. Lee Moffitt Cancer Center and Research Institute Curated by ChEMBL					Assay Description Inhibition of human recombinant puritin-His-tagged IRE-1 RNase expressed in SF21 cells using XBP-1 RNA stem loop as substrate incubated for 30 mins p...				J Med Chem 57: 4289-301 (2014) Article DOI: 10.1021/jm5002452 BindingDB Entry DOI: 10.7270/Q23R0VDV
					More data for this Ligand-Target Pair

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