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BDBM50102678

E3L045785
Internal ID: BDB045785
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB045785/BDB045785.sdf
Basic Properties
Compound ID
E3L045785
Internal ID
BDB045785
Molecular formula
C21H21N5O5
Molecular weight
423.429000
Exact mass
423.154269
XLogP
2.1325
TPSA
145.1800
HBA / HBD
5 / 5
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
ZDYHHMHXNVBIAM-UHFFFAOYSA-N
SMILES
CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
Aliases
BDBM50102678 (preferred) 3-(2,4-dioxo-1H-pyrimidin-5-yl)-N-[4-(ethylcarbamoylamino)phenyl]-5-methoxybenzamide (source_name) BDBM50102678 (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:BDBM50102678 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50102678 Open - 10.1016/j.bmc.2014.08.017 PMID: 25262942
PubChem CID118716809 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045785/BDB045785.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045785/BDB045785.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045785/BDB045785.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045785/BDB045785.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045785/BDB045785.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50102678 IC50 >30000 nM Low DOI: 10.1016/j.bmc.2014.08.017
PMID: 25262942 		1