Reaction Details Report a problem with these data
Target
Interleukin-1 receptor-associated kinase 3
Ligand
BDBM50560892
Substrate
n/a
Meas. Tech.
ChEMBL_2073911 (CHEMBL4729445)
IC50
33±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:
BDBM50560892
Synonyms:
CHEMBL4752190
Type:
Small organic molecule
Emp. Form.:
C55H82N10O11S
Mol. Mass.:
1091.365
SMILES:
CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](CC3)N3CCN(CC3)C(=O)COCCOCCOCCOCCOCCOCC(=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:55.58,47.48,12.11,15.18,wD:52.54,(4.71,-11.83,;3.52,-11.59,;3.13,-10.42,;2.51,-12.74,;.99,-12.6,;.38,-14.01,;1.54,-15.02,;1.55,-16.54,;2.88,-17.3,;4.2,-16.51,;4.19,-14.99,;5.51,-14.2,;6.83,-14.95,;8.16,-14.18,;9.48,-14.93,;9.5,-16.46,;8.18,-17.25,;6.85,-16.49,;10.83,-17.22,;12.15,-16.45,;13.49,-17.19,;13.5,-18.72,;12.19,-19.5,;10.86,-18.75,;14.85,-19.49,;14.84,-20.74,;16.19,-18.73,;17.53,-19.49,;18.88,-18.73,;20.22,-19.5,;21.57,-18.73,;22.91,-19.5,;24.26,-18.74,;25.6,-19.51,;26.95,-18.74,;28.29,-19.51,;29.64,-18.75,;30.97,-19.51,;32.33,-18.75,;33.66,-19.52,;35.01,-18.75,;36.35,-19.52,;37.7,-18.76,;39.04,-19.53,;40.39,-18.76,;40.39,-17.52,;41.73,-19.53,;43.08,-18.76,;44.42,-19.53,;44.42,-20.78,;45.76,-18.77,;45.91,-17.23,;47.43,-16.91,;47.93,-15.78,;48.19,-18.26,;47.17,-19.41,;47.48,-20.93,;46.54,-21.75,;48.96,-21.41,;49.27,-22.93,;50.74,-23.42,;51.06,-24.94,;52.54,-25.43,;53.69,-24.39,;53.37,-22.87,;51.9,-22.39,;55.17,-24.88,;56.4,-23.96,;57.65,-24.88,;57.18,-26.35,;55.62,-26.35,;54.88,-27.34,;43.07,-17.2,;44.15,-16.12,;44.55,-17.59,;42,-16.59,;2.85,-14.23,)|
Structure:
Search PDB for entries with ligand similarity: