Reaction Details Report a problem with these data
Target
Interleukin-1 receptor-associated kinase 3
Ligand
BDBM50560899
Substrate
n/a
Meas. Tech.
ChEMBL_2073911 (CHEMBL4729445)
IC50
15±n/a nM
Citation
 Degorce, SL; Tavana, O; Banks, E; Crafter, C; Gingipalli, L; Kouvchinov, D; Mao, Y; Pachl, F; Solanki, A; Valge-Archer, V; Yang, B; Edmondson, SD Discovery of Proteolysis-Targeting Chimera Molecules that Selectively Degrade the IRAK3 Pseudokinase. J Med Chem 63:10460-10473 (2020) [PubMed]  Article 
Target
Name:
Interleukin-1 receptor-associated kinase 3
Synonyms:
IL-1 receptor-associated kinase M | IRAK-3 | IRAK-M | IRAK3 | IRAK3_HUMAN
Type:
PROTEIN
Mol. Mass.:
67767.98
Organism:
Homo sapiens (Human)
Description:
EBI_101055
Residue:
596
Sequence:
MAGNCGARGALSAHTLLFDLPPALLGELCAVLDSCDGALGWRGLAERLSSSWLDVRHIEKYVDQGKSGTRELLWSWAQKNKTIGDLLQVLQEMGHRRAIHLITNYGAVLSPSEKSYQEGGFPNILFKETANVTVDNVLIPEHNEKGILLKSSISFQNIIEGTRNFHKDFLIGEGEIFEVYRVEIQNLTYAVKLFKQEKKMQCKKHWKRFLSELEVLLLFHHPNILELAAYFTETEKFCLIYPYMRNGTLFDRLQCVGDTAPLPWHIRIGILIGISKAIHYLHNVQPCSVICGSISSANILLDDQFQPKLTDFAMAHFRSHLEHQSCTINMTSSSSKHLWYMPEEYIRQGKLSIKTDVYSFGIVIMEVLTGCRVVLDDPKHIQLRDLLRELMEKRGLDSCLSFLDKKVPPCPRNFSAKLFCLAGRCAATRAKLRPSMDEVLNTLESTQASLYFAEDPPTSLKSFRCPSPLFLENVPSIPVEDDESQNNNLLPSDEGLRIDRMTQKTPFECSQSEVMFLSLDKKPESKRNEEACNMPSSSCEESWFPKYIVPSQDLRPYKVNIDPSSEAPGHSCRSRPVESSCSSKFSWDEYEQYKKE
  
Inhibitor
Name:
BDBM50560899
Synonyms:
CHEMBL4754560
Type:
Small organic molecule
Emp. Form.:
C49H69N11O6S
Mol. Mass.:
940.207
SMILES:
CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](CC3)N3CCN(CC3)C(=O)CCC(=O)NCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(cc3)-c3scnc3C)C(C)(C)C)c12 |r,wU:12.11,15.18,37.38,45.48,wD:42.44,(2.72,-20.47,;3.92,-20.74,;4.76,-19.84,;4.38,-22.21,;3.46,-23.45,;4.35,-24.7,;5.82,-24.25,;7.14,-25.04,;8.49,-24.28,;8.51,-22.74,;7.18,-21.96,;7.21,-20.41,;8.55,-19.66,;8.58,-18.12,;9.93,-17.38,;11.25,-18.16,;11.22,-19.71,;9.88,-20.45,;12.59,-17.42,;13.91,-18.2,;15.26,-17.46,;15.29,-15.92,;13.97,-15.14,;12.62,-15.87,;16.64,-15.17,;16.67,-13.94,;17.96,-15.96,;19.31,-15.24,;20.63,-16.02,;20.61,-17.26,;21.98,-15.29,;23.3,-16.08,;24.64,-15.34,;25.97,-16.13,;27.32,-15.39,;27.35,-14.16,;28.65,-16.18,;29.99,-15.45,;31.32,-16.24,;31.29,-17.47,;32.66,-15.5,;32.83,-13.98,;34.34,-13.68,;34.86,-12.57,;35.09,-15.03,;34.04,-16.15,;34.32,-17.67,;33.39,-18.47,;35.78,-18.18,;36.06,-19.7,;37.52,-20.21,;38.68,-19.2,;40.14,-19.71,;40.42,-21.22,;39.25,-22.22,;37.8,-21.72,;41.87,-21.73,;43.13,-20.85,;44.35,-21.77,;43.84,-23.23,;42.3,-23.2,;41.56,-24.18,;30.02,-13.89,;31.09,-12.8,;31.5,-14.28,;28.97,-13.27,;5.84,-22.71,)|
Structure:
Search PDB for entries with ligand similarity: