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Irak4-IN-6

E3L058233
Internal ID: BDB058233
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB058233/BDB058233.sdf
Basic Properties
Compound ID
E3L058233
Internal ID
BDB058233
Molecular formula
C25H32N10O2
Molecular weight
504.599000
Exact mass
504.270970
XLogP
2.6751
TPSA
137.1200
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
RPGMSHCJIWHISY-UHFFFAOYSA-N
SMILES
COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1
Aliases
BDBM50505743 (preferred) Irak4-IN-6 (source_name) BDBM50505743 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51617 IRAK1;IRAK
Interleukin-1 receptor-associated kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50505743 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50505743 Open - 10.1021/acs.jmedchem.9b01346 PMID: 31622099
PubChem CID139582017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058233/BDB058233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058233/BDB058233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058233/BDB058233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058233/BDB058233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058233/BDB058233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50505743 IC50 27 nM High DOI: 10.1021/acs.jmedchem.9b01346
PMID: 31622099 		1