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AS2444697

E3L044781
Internal ID: BDB044781
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044781/BDB044781.sdf
Basic Properties
Compound ID
E3L044781
Internal ID
BDB044781
Molecular formula
C19H20N6O4
Molecular weight
396.407000
Exact mass
396.154603
XLogP
1.9442
TPSA
138.1600
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
JANBIXNDYNRYQP-UHFFFAOYSA-N
SMILES
Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1
Aliases
BDBM50040874 (preferred) AS2444697 (source_name) BDBM50040874 (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:BDBM50040874 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040874 Open - 10.7270/Q2J38XV1 PMID: 37201454
PubChem CID52913874 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044781/BDB044781.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044781/BDB044781.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044781/BDB044781.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044781/BDB044781.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044781/BDB044781.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040874 IC50 800 nM Moderate DOI: 10.7270/Q2J38XV1
PMID: 37201454 		1