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BDBM50102676

E3L045783
Internal ID: BDB045783
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045783/BDB045783.sdf
Basic Properties
Compound ID
E3L045783
Internal ID
BDB045783
Molecular formula
C24H21N5O5
Molecular weight
459.462000
Exact mass
459.154269
XLogP
3.0411
TPSA
129.7300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
QWNVJARHHLZSNV-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
Aliases
BDBM50102676 (preferred) N-[4-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-methoxybenzoyl]amino]phenyl]pyridine-2-carboxamide (source_name) BDBM50102676 (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:BDBM50102676 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102676 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID118716806 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045783/BDB045783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045783/BDB045783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045783/BDB045783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045783/BDB045783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045783/BDB045783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102676 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1