Reaction Details Report a problem with these data
Target
Interleukin-1 receptor-associated kinase 3
Ligand
BDBM50560900
Substrate
n/a
Meas. Tech.
ChEMBL_2073911 (CHEMBL4729445)
IC50
6.0±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:
BDBM50560900
Synonyms:
CHEMBL4777817
Type:
Small organic molecule
Emp. Form.:
C52H75N11O6S
Mol. Mass.:
982.287
SMILES:
CC(C)c1ccn2ncnc(N[C@H]3CC[C@H](CC3)N3CCN(CC3)C(=O)CCC(=O)NCCCCCCC(=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:48.51,40.41,15.18,12.11,wD:45.47,(5.49,-18.12,;6.68,-17.83,;7.53,-18.72,;7.12,-16.35,;6.17,-15.13,;7.04,-13.86,;8.52,-14.29,;9.83,-13.48,;11.19,-14.21,;11.23,-15.75,;9.92,-16.56,;9.97,-18.11,;11.33,-18.83,;12.64,-18.02,;14.01,-18.74,;14.06,-20.28,;12.74,-21.09,;11.39,-20.37,;15.42,-21.01,;15.47,-22.55,;16.83,-23.27,;18.15,-22.45,;18.09,-20.91,;16.73,-20.2,;19.51,-23.18,;19.55,-24.41,;20.82,-22.36,;22.17,-23.07,;23.49,-22.25,;23.44,-21.02,;24.85,-22.97,;26.16,-22.16,;27.51,-22.87,;28.83,-22.05,;30.19,-22.77,;31.5,-21.96,;32.86,-22.67,;34.18,-21.86,;34.13,-20.62,;35.53,-22.57,;36.84,-21.75,;38.2,-22.47,;38.25,-23.71,;39.52,-21.66,;39.6,-20.13,;41.09,-19.75,;41.56,-18.6,;41.91,-21.06,;40.93,-22.24,;41.3,-23.74,;40.42,-24.59,;42.79,-24.16,;43.16,-25.66,;44.64,-26.09,;45.02,-27.59,;46.49,-28.01,;47.6,-26.94,;47.23,-25.45,;45.75,-25.02,;49.09,-27.37,;50.28,-26.41,;51.56,-27.27,;51.14,-28.76,;49.6,-28.81,;48.9,-29.83,;36.78,-20.21,;35.29,-20.21,;36.04,-18.92,;38.04,-19.42,;8.56,-15.83,)|
Structure:
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