< Back to small molecule database

US9567320, Example 6

E3L044779
Internal ID: BDB044779
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB044779/BDB044779.sdf
Basic Properties
Compound ID
E3L044779
Internal ID
BDB044779
Molecular formula
C28H25N7O3
Molecular weight
507.554000
Exact mass
507.201888
XLogP
3.1129
TPSA
125.8700
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
GDTWJJTWBAUDNO-UHFFFAOYSA-N
SMILES
CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1
Aliases
BDBM50040734 (preferred) US9567320, Example 6 (source_name) BDBM50040734 (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:BDBM50040734 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50040734 Open - 10.1021/jm5016044 PMID: 25479567
PubChem CID77847460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)Cc1ccc2nc(NC(=O)c3cccc(Cn4nc(-c5cccnc5)ccc4=O)c3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044779/BDB044779.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044779/BDB044779.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044779/BDB044779.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044779/BDB044779.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044779/BDB044779.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50040734 IC50 <100 nM High DOI: 10.1021/jm5016044
PMID: 25479567 		1