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BDBM50377169

E3L054420
Internal ID: BDB054420
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054420/BDB054420.sdf
Basic Properties
Compound ID
E3L054420
Internal ID
BDB054420
Molecular formula
C18H21N5O
Molecular weight
323.400000
Exact mass
323.174610
XLogP
2.5688
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 293000.00000000 nM
1 activity record(s) imported
InChIKey
QTFQLQSPZXWTOC-UHFFFAOYSA-N
SMILES
COc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
Aliases
BDBM50377169 (preferred) 6-(6-methoxyimidazo[1,2-a]pyridin-3-yl)-N-piperidin-4-ylpyridin-2-amine (source_name) BDBM50377169 (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:BDBM50377169 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377169 Open - 10.1016/j.bmcl.2008.04.042 PMID: 18501603
PubChem CID25169380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054420/BDB054420.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054420/BDB054420.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054420/BDB054420.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054420/BDB054420.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054420/BDB054420.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50377169 IC50 293000 nM Low DOI: 10.1016/j.bmcl.2008.04.042
PMID: 18501603 		1