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Irak4-IN-15

E3L063102
Internal ID: BDB063102
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB063102/BDB063102.sdf
Basic Properties
Compound ID
E3L063102
Internal ID
BDB063102
Molecular formula
C25H29FN10
Molecular weight
488.575000
Exact mass
488.256069
XLogP
3.9564
TPSA
109.5700
HBA / HBD
9 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
NYYOAOHKRVOFGH-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2nc3c(NC(C)C)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1
Aliases
BDBM50612202 (preferred) Irak4-IN-15 (source_name) BDBM50612202 (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:BDBM50612202 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612202 Open - 10.7270/Q28S4V54 PMID: 33091850
PubChem CID163408859 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2nc3c(NC(C)C)nc(Nc4cnn(C5CC6(C5)CN(C)C6)c4)nc3cc2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063102/BDB063102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063102/BDB063102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063102/BDB063102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063102/BDB063102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063102/BDB063102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50612202 IC50 1200 nM Low DOI: 10.7270/Q28S4V54
PMID: 33091850 		1