< Back to small molecule database

BDBM50184695

E3L047811
Internal ID: BDB047811
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB047811/BDB047811.sdf
Basic Properties
Compound ID
E3L047811
Internal ID
BDB047811
Molecular formula
C18H16N4O5
Molecular weight
368.349000
Exact mass
368.112070
XLogP
2.7599
TPSA
116.3600
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
LYUCMSBGXASQAS-UHFFFAOYSA-N
SMILES
CCOC(=O)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21
Aliases
BDBM50184695 (preferred) ethyl 2-(2-(3-nitrobenzamido)-1H-benzo[d]imidazol-1-yl)acetate (source_name) BDBM50184695 (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:BDBM50184695 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184695 Open - 10.1016/j.bmcl.2006.03.020 PMID: 16563752
PubChem CID44412281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cn1c(NC(=O)c2cccc([N+](=O)[O-])c2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047811/BDB047811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047811/BDB047811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047811/BDB047811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047811/BDB047811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047811/BDB047811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50184695 IC50 750 nM Moderate DOI: 10.1016/j.bmcl.2006.03.020
PMID: 16563752 		1