Reaction Details Report a problem with these data
Target
Interleukin-1 receptor-associated kinase 4
Ligand
BDBM50246768
Substrate
n/a
Meas. Tech.
ChEMBL_1676839 (CHEMBL4026982)
IC50
56±n/a nM
Citation
 Scott, JS; Degorce, SL; Anjum, R; Culshaw, J; Davies, RDM; Davies, NL; Dillman, KS; Dowling, JE; Drew, L; Ferguson, AD; Groombridge, SD; Halsall, CT; Hudson, JA; Lamont, S; Lindsay, NA; Marden, SK; Mayo, MF; Pease, JE; Perkins, DR; Pink, JH; Robb, GR; Rosen, A; Shen, M; McWhirter, C; Wu, D Discovery and Optimization of Pyrrolopyrimidine Inhibitors of Interleukin-1 Receptor Associated Kinase 4 (IRAK4) for the Treatment of Mutant MYD88 J Med Chem 60:10071-10091 (2017) [PubMed]  Article 
Target
Name:
Interleukin-1 receptor-associated kinase 4
Synonyms:
IRAK-4 | IRAK4 | IRAK4_HUMAN | Interleukin-1 receptor-associated kinase 4 (IRAK-4) | Interleukin-1 receptor-associated kinase 4 (IRAK4) | Renal carcinoma antigen NY-REN-64
Type:
Protein
Mol. Mass.:
51519.08
Organism:
Homo sapiens (Human)
Description:
Q9NWZ3
Residue:
460
Sequence:
MNKPITPSTYVRCLNVGLIRKLSDFIDPQEGWKKLAVAIKKPSGDDRYNQFHIRRFEALLQTGKSPTSELLFDWGTTNCTVGDLVDLLIQNEFFAPASLLLPDAVPKTANTLPSKEAITVQQKQMPFCDKDRTLMTPVQNLEQSYMPPDSSSPENKSLEVSDTRFHSFSFYELKNVTNNFDERPISVGGNKMGEGGFGVVYKGYVNNTTVAVKKLAAMVDITTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEKFAQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTAS
  
Inhibitor
Name:
BDBM50246768
Synonyms:
CHEMBL4079194
Type:
Small organic molecule
Emp. Form.:
C23H31N5O2
Mol. Mass.:
409.5245
SMILES:
N#Cc1cnc2[nH]cc(C3CCOCC3)c2c1N[C@H]1CC[C@@H](CC1)N1CCOCC1 |r,wU:18.20,wD:21.27,(16.59,-21.24,;15.26,-22.01,;13.93,-22.79,;13.94,-24.34,;12.6,-25.11,;11.27,-24.34,;9.8,-24.82,;8.89,-23.58,;9.79,-22.32,;9.3,-20.86,;10.32,-19.71,;9.84,-18.26,;8.33,-17.94,;7.31,-19.09,;7.79,-20.55,;11.26,-22.79,;12.6,-22.03,;12.6,-20.49,;13.93,-19.72,;13.92,-18.18,;15.26,-17.41,;16.59,-18.18,;16.58,-19.72,;15.26,-20.48,;17.93,-17.42,;19.25,-18.19,;20.58,-17.43,;20.59,-15.89,;19.26,-15.12,;17.92,-15.88,)|
Structure:
Search PDB for entries with ligand similarity: