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IRAK-1/4 inhibitor

E3L047812
Internal ID: BDB047812
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB047812/BDB047812.sdf
Basic Properties
Compound ID
E3L047812
Internal ID
BDB047812
Molecular formula
C20H21N5O4
Molecular weight
395.419000
Exact mass
395.159354
XLogP
2.5290
TPSA
102.5300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
QTCFYQHZJIIHBS-UHFFFAOYSA-N
SMILES
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50184706 (preferred) IRAK-1/4 inhibitor (source_name) BDBM50184706 (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:BDBM50184706 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184706 Open - 10.1016/j.bmcl.2006.03.020 PMID: 16563752
PubChem CID11983295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047812/BDB047812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047812/BDB047812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047812/BDB047812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047812/BDB047812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047812/BDB047812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50184706 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2006.03.020
PMID: 16563752 		1