Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 9 entry = 50044991   

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
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040792 (CHEMBL3353195 | US9546153, ex. 510) Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1 |r,wU:4.3,wD:7.10,(22.85,-1.69,;24.18,-2.47,;25.52,-1.7,;25.52,-.16,;26.85,-2.47,;28.19,-1.71,;29.51,-2.48,;29.51,-4.03,;28.18,-4.79,;26.85,-4.02,;30.84,-4.8,;32.18,-4.03,;32.18,-2.49,;33.51,-4.8,;33.51,-6.34,;34.84,-7.11,;36.18,-6.34,;37.51,-7.11,;38.85,-6.34,;38.84,-4.8,;40.16,-4.03,;41.5,-4.79,;42.97,-4.31,;43.88,-5.56,;42.98,-6.81,;41.5,-6.34,;40.18,-7.11,;36.17,-4.79,;34.84,-4.03,;34.83,-2.49,;36.17,-1.71,;37.51,-2.49,;38.83,-1.72,;38.84,-.18,;37.5,.59,;36.16,-.18,)| Show InChI InChI=1S/C25H31N7O3S/c1-26-23(33)15-2-4-16(5-3-15)30-24(34)18-13-27-22(12-20(18)29-17-8-10-35-11-9-17)31-21-7-6-19-25(32-21)36-14-28-19/h6-7,12-17H,2-5,8-11H2,1H3,(H,26,33)(H,30,34)(H2,27,29,31,32)/t15-,16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040790 (CHEMBL3353197 | US10227340, Example 27 | US9242975...) Show SMILES CNC(=O)c1nc(sc1C)-c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C Show InChI InChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040797 (CHEMBL3353191 | US10023562, Example 14 | US1054413...) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ncc(cc2Cl)C#N)cc1NC1CC1 |r| Show InChI InChI=1S/C20H22ClFN6O2/c1-20(2,30)16(22)10-26-19(29)13-9-24-17(6-15(13)27-12-3-4-12)28-18-14(21)5-11(7-23)8-25-18/h5-6,8-9,12,16,30H,3-4,10H2,1-2H3,(H,26,29)(H2,24,25,27,28)/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040798 (CHEMBL3353190 | US10023562, Example 12 | US1054413...) Show SMILES CC(C)Nc1cc(Nc2ncc(cc2Cl)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r| Show InChI InChI=1S/C20H24ClFN6O2/c1-11(2)27-15-6-17(28-18-14(21)5-12(7-23)8-25-18)24-9-13(15)19(29)26-10-16(22)20(3,4)30/h5-6,8-9,11,16,30H,10H2,1-4H3,(H,26,29)(H2,24,25,27,28)/t16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040791 (CHEMBL3353196) Show SMILES CC(C)Nc1cc(Nc2ccc3ncsc3c2)ncc1-c1nnc(s1)C(=O)N1CC[C@H](O)C1 |r| Show InChI InChI=1S/C22H23N7O2S2/c1-12(2)25-17-8-19(26-13-3-4-16-18(7-13)32-11-24-16)23-9-15(17)20-27-28-21(33-20)22(31)29-6-5-14(30)10-29/h3-4,7-9,11-12,14,30H,5-6,10H2,1-2H3,(H2,23,25,26)/t14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040795 (CHEMBL3353193 | US10023562, Example 123 | US105441...) Show SMILES CC(C)Nc1cc(Nc2ncc(Cl)cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r| Show InChI InChI=1S/C19H24ClF2N5O2/c1-10(2)26-14-6-16(27-17-13(21)5-11(20)7-24-17)23-8-12(14)18(28)25-9-15(22)19(3,4)29/h5-8,10,15,29H,9H2,1-4H3,(H,25,28)(H2,23,24,26,27)/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040796 (CHEMBL3353192 | US10023562, Example 85 | US1054413...) Show SMILES CC(C)Nc1cc(Nc2ncc(cc2C)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r| Show InChI InChI=1S/C21H27FN6O2/c1-12(2)27-16-7-18(28-19-13(3)6-14(8-23)9-25-19)24-10-15(16)20(29)26-11-17(22)21(4,5)30/h6-7,9-10,12,17,30H,11H2,1-5H3,(H,26,29)(H2,24,25,27,28)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040794 (CHEMBL3353194 | US10544133, Example 22 | US9657009...) Show SMILES CC(C)Nc1cc(Nc2ncc(cn2)C#N)ncc1C(=O)NC[C@@H](F)C(C)(C)O |r| Show InChI InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4 (Homo sapiens (Human))	BDBM50040793 (CHEMBL3352825 | US9546153, ex. 79) Show SMILES CC(C)(O)[C@H](F)CNC(=O)c1cnc(Nc2ccc3cnccc3n2)cc1NC1CC1 |r| Show InChI InChI=1S/C22H25FN6O2/c1-22(2,31)18(23)12-26-21(30)15-11-25-20(9-17(15)27-14-4-5-14)29-19-6-3-13-10-24-8-7-16(13)28-19/h3,6-11,14,18,31H,4-5,12H2,1-2H3,(H,26,30)(H2,25,27,28,29)/t18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Nimbus Discovery Curated by ChEMBL					Assay Description Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay				J Med Chem 58: 96-110 (2015) Article DOI: 10.1021/jm5016044 BindingDB Entry DOI: 10.7270/Q2P84DHS
					More data for this Ligand-Target Pair