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BDBM50102672

E3L045779
Internal ID: BDB045779
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045779/BDB045779.sdf
Basic Properties
Compound ID
E3L045779
Internal ID
BDB045779
Molecular formula
C23H20N2O6
Molecular weight
420.421000
Exact mass
420.132136
XLogP
3.6632
TPSA
113.9600
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
QSRVAEUKHQBJSC-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
Aliases
BDBM50102672 (preferred) 2-[4-[(4-Benzamidophenyl)carbamoyl]-2-methoxyphenoxy]acetic acid (source_name) BDBM50102672 (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:BDBM50102672 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102672 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID118716799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045779/BDB045779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045779/BDB045779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045779/BDB045779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045779/BDB045779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045779/BDB045779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102672 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1