Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 2632   

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 TBK1 (Homo sapiens (Human))	BDBM373532 (US9903855, Molecule 1) Show SMILES OC(=O)\C=C\c1ccc2c(onc2c1)-c1ccccc1 Show InChI InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	440	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM373534 (US9903855, Molecule 2) Show SMILES Nc1c([nH]c2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)c1ccccc1 Show InChI InChI=1S/C26H19N3O3/c27-22-21-20(19-9-5-13-32-19)18-11-10-16(14-17-8-4-12-31-17)23(18)28-26(21)29-24(22)25(30)15-6-2-1-3-7-15/h1-9,12-14H,10-11,27H2,(H,28,29)/b16-14+	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM373536 (US9903855, Molecule 3) Show SMILES CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1 Show InChI InChI=1S/C18H18N2O2/c1-2-22-15-8-6-14(7-9-15)20-12-13-5-10-17(21)18-16(13)4-3-11-19-18/h3-11,20-21H,2,12H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	640	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM373537 (US9903855, Molecule 4) Show SMILES Oc1nc(nc(-c2ccc3OCOc3c2)c1C#N)N1CCCCC1 Show InChI InChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM373532 (US9903855, Molecule 1) Show SMILES OC(=O)\C=C\c1ccc2c(onc2c1)-c1ccccc1 Show InChI InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	770	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM373538 (US9903855, Molecule 5) Show SMILES OC(=O)CCCCCN1C(=O)N\C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O Show InChI InChI=1S/C23H23N5O6/c29-19(30)9-2-1-4-11-28-22(32)17(25-23(28)33)13-16-20(24-14-15-7-6-12-34-15)26-18-8-3-5-10-27(18)21(16)31/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,25,33)(H,29,30)/b17-13-	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM373536 (US9903855, Molecule 3) Show SMILES CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1 Show InChI InChI=1S/C18H18N2O2/c1-2-22-15-8-6-14(7-9-15)20-12-13-5-10-17(21)18-16(13)4-3-11-19-18/h3-11,20-21H,2,12H2,1H3	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	8.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM373536 (US9903855, Molecule 3) Show SMILES CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1 Show InChI InChI=1S/C18H18N2O2/c1-2-22-15-8-6-14(7-9-15)20-12-13-5-10-17(21)18-16(13)4-3-11-19-18/h3-11,20-21H,2,12H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM373538 (US9903855, Molecule 5) Show SMILES OC(=O)CCCCCN1C(=O)N\C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O Show InChI InChI=1S/C23H23N5O6/c29-19(30)9-2-1-4-11-28-22(32)17(25-23(28)33)13-16-20(24-14-15-7-6-12-34-15)26-18-8-3-5-10-27(18)21(16)31/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,25,33)(H,29,30)/b17-13-	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM373536 (US9903855, Molecule 3) Show SMILES CCOc1ccc(NCc2ccc(O)c3ncccc23)cc1 Show InChI InChI=1S/C18H18N2O2/c1-2-22-15-8-6-14(7-9-15)20-12-13-5-10-17(21)18-16(13)4-3-11-19-18/h3-11,20-21H,2,12H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM373537 (US9903855, Molecule 4) Show SMILES Oc1nc(nc(-c2ccc3OCOc3c2)c1C#N)N1CCCCC1 Show InChI InChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM373537 (US9903855, Molecule 4) Show SMILES Oc1nc(nc(-c2ccc3OCOc3c2)c1C#N)N1CCCCC1 Show InChI InChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM373537 (US9903855, Molecule 4) Show SMILES Oc1nc(nc(-c2ccc3OCOc3c2)c1C#N)N1CCCCC1 Show InChI InChI=1S/C17H16N4O3/c18-9-12-15(11-4-5-13-14(8-11)24-10-23-13)19-17(20-16(12)22)21-6-2-1-3-7-21/h4-5,8H,1-3,6-7,10H2,(H,19,20,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM373538 (US9903855, Molecule 5) Show SMILES OC(=O)CCCCCN1C(=O)N\C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O Show InChI InChI=1S/C23H23N5O6/c29-19(30)9-2-1-4-11-28-22(32)17(25-23(28)33)13-16-20(24-14-15-7-6-12-34-15)26-18-8-3-5-10-27(18)21(16)31/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,25,33)(H,29,30)/b17-13-	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM373538 (US9903855, Molecule 5) Show SMILES OC(=O)CCCCCN1C(=O)N\C(=C/c2c(NCc3ccco3)nc3ccccn3c2=O)C1=O Show InChI InChI=1S/C23H23N5O6/c29-19(30)9-2-1-4-11-28-22(32)17(25-23(28)33)13-16-20(24-14-15-7-6-12-34-15)26-18-8-3-5-10-27(18)21(16)31/h3,5-8,10,12-13,24H,1-2,4,9,11,14H2,(H,25,33)(H,29,30)/b17-13-	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM373534 (US9903855, Molecule 2) Show SMILES Nc1c([nH]c2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)c1ccccc1 Show InChI InChI=1S/C26H19N3O3/c27-22-21-20(19-9-5-13-32-19)18-11-10-16(14-17-8-4-12-31-17)23(18)28-26(21)29-24(22)25(30)15-6-2-1-3-7-15/h1-9,12-14H,10-11,27H2,(H,28,29)/b16-14+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM373534 (US9903855, Molecule 2) Show SMILES Nc1c([nH]c2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)c1ccccc1 Show InChI InChI=1S/C26H19N3O3/c27-22-21-20(19-9-5-13-32-19)18-11-10-16(14-17-8-4-12-31-17)23(18)28-26(21)29-24(22)25(30)15-6-2-1-3-7-15/h1-9,12-14H,10-11,27H2,(H,28,29)/b16-14+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta (Homo sapiens (Human))	BDBM373532 (US9903855, Molecule 1) Show SMILES OC(=O)\C=C\c1ccc2c(onc2c1)-c1ccccc1 Show InChI InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha (Homo sapiens (Human))	BDBM373532 (US9903855, Molecule 1) Show SMILES OC(=O)\C=C\c1ccc2c(onc2c1)-c1ccccc1 Show InChI InChI=1S/C16H11NO3/c18-15(19)9-7-11-6-8-13-14(10-11)17-20-16(13)12-4-2-1-3-5-12/h1-10H,(H,18,19)/b9-7+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit epsilon (Homo sapiens (Human))	BDBM373534 (US9903855, Molecule 2) Show SMILES Nc1c([nH]c2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)c1ccccc1 Show InChI InChI=1S/C26H19N3O3/c27-22-21-20(19-9-5-13-32-19)18-11-10-16(14-17-8-4-12-31-17)23(18)28-26(21)29-24(22)25(30)15-6-2-1-3-7-15/h1-9,12-14H,10-11,27H2,(H,28,29)/b16-14+	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
St. Jude Research Hospital					Assay Description Please see Hutti, et al., (2012). Development of a High-Throughput Assay for Identifying Inhibitors of TBK1 and IKKε.				J Med Chem 50: 1876-85 (2007) BindingDB Entry DOI: 10.7270/Q2WW7M16
					More data for this Ligand-Target Pair