Found 2 hits Enz. Inhib. hit(s) with Target = 'Interleukin-1 receptor-associated kinase 4' and Ligand = 'BDBM50246762' 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)) | BDBM50246762
(CHEMBL4078222)Show SMILES [H][C@]12CC(=O)N(C)[C@@]1([H])CCN(C2)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C3CCOCC3)c12 |r,wU:16.21,wD:13.14,1.0,7.8,(12.7,-12.69,;14.04,-13.46,;14.36,-11.96,;15.89,-11.8,;16.66,-10.47,;16.52,-13.21,;18.02,-13.53,;15.37,-14.23,;16.7,-15,;15.36,-15.78,;14.03,-16.54,;12.7,-15.76,;12.7,-14.22,;11.37,-16.53,;10.03,-15.76,;8.7,-16.52,;8.7,-18.06,;10.03,-18.83,;11.36,-18.07,;7.37,-18.84,;7.37,-20.37,;8.71,-21.14,;8.71,-22.69,;7.38,-23.46,;6.04,-22.69,;4.57,-23.17,;3.66,-21.93,;4.56,-20.67,;4.07,-19.21,;5.09,-18.06,;4.61,-16.6,;3.11,-16.29,;2.08,-17.44,;2.56,-18.9,;6.04,-21.14,)| Show InChI InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrat... |
J Med Chem 60: 10071-10091 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01290 BindingDB Entry DOI: 10.7270/Q2T72KWX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Interleukin-1 receptor-associated kinase 4
(Homo sapiens (Human)) | BDBM50246762
(CHEMBL4078222)Show SMILES [H][C@]12CC(=O)N(C)[C@@]1([H])CCN(C2)[C@H]1CC[C@@H](CC1)Nc1ncnc2[nH]cc(C3CCOCC3)c12 |r,wU:16.21,wD:13.14,1.0,7.8,(12.7,-12.69,;14.04,-13.46,;14.36,-11.96,;15.89,-11.8,;16.66,-10.47,;16.52,-13.21,;18.02,-13.53,;15.37,-14.23,;16.7,-15,;15.36,-15.78,;14.03,-16.54,;12.7,-15.76,;12.7,-14.22,;11.37,-16.53,;10.03,-15.76,;8.7,-16.52,;8.7,-18.06,;10.03,-18.83,;11.36,-18.07,;7.37,-18.84,;7.37,-20.37,;8.71,-21.14,;8.71,-22.69,;7.38,-23.46,;6.04,-22.69,;4.57,-23.17,;3.66,-21.93,;4.56,-20.67,;4.07,-19.21,;5.09,-18.06,;4.61,-16.6,;3.11,-16.29,;2.08,-17.44,;2.56,-18.9,;6.04,-21.14,)| Show InChI InChI=1S/C25H36N6O2/c1-30-21-6-9-31(14-17(21)12-22(30)32)19-4-2-18(3-5-19)29-25-23-20(16-7-10-33-11-8-16)13-26-24(23)27-15-28-25/h13,15-19,21H,2-12,14H2,1H3,(H2,26,27,28,29)/t17-,18-,19-,21+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated fo... |
J Med Chem 60: 10071-10091 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01290 BindingDB Entry DOI: 10.7270/Q2T72KWX |
More data for this Ligand-Target Pair | 3D Structure (crystal) |