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BDBM50102673

E3L045780
Internal ID: BDB045780
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045780/BDB045780.sdf
Basic Properties
Compound ID
E3L045780
Internal ID
BDB045780
Molecular formula
C24H19N5O5
Molecular weight
457.446000
Exact mass
457.138619
XLogP
2.6384
TPSA
146.0400
HBA / HBD
6 / 4
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
IDGYBMGDEPAAQL-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
Aliases
BDBM50102673 (preferred) N-(4-{[3-(2,4-Dioxo-1,2,3,4-Tetrahydropyrimidin-5-Yl)-5-Methoxybenzoyl]amino}phenyl)pyridine-2-Carboxamide (source_name) BDBM50102673 (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:BDBM50102673 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102673 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID78673835 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(-c2c[nH]c(=O)[nH]c2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045780/BDB045780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045780/BDB045780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045780/BDB045780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045780/BDB045780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045780/BDB045780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102673 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1