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Irak4-IN-14

E3L063101
Internal ID: BDB063101
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB063101/BDB063101.sdf
Basic Properties
Compound ID
E3L063101
Internal ID
BDB063101
Molecular formula
C25H28FN9O
Molecular weight
489.559000
Exact mass
489.240085
XLogP
4.0674
TPSA
106.7700
HBA / HBD
9 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
SZURKEABSBIIMJ-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc3cc2F)cn1
Aliases
BDBM50612195 (preferred) Irak4-IN-14 (source_name) BDBM50612195 (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:BDBM50612195 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50612195 Open - 10.7270/Q28S4V54 PMID: 33091850
PubChem CID154815576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2nc3c(OC4(C)CC4)nc(Nc4cnn(C5CCN(C)CC5)c4)nc3cc2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063101/BDB063101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063101/BDB063101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063101/BDB063101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063101/BDB063101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063101/BDB063101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50612195 IC50 1400 nM Low DOI: 10.7270/Q28S4V54
PMID: 33091850 		1