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BDBM538619

E3L024053
Internal ID: BDB024053
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB024053/BDB024053.sdf
Basic Properties
Compound ID
E3L024053
Internal ID
BDB024053
Molecular formula
C22H22N6O
Molecular weight
386.459000
Exact mass
386.185509
XLogP
3.2407
TPSA
76.3700
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
Kd unknown 3.50000000 nM
3 activity record(s) imported
InChIKey
ZQKNIPQNEVNCDY-UHFFFAOYSA-N
SMILES
COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cccnc1
Aliases
BDBM538619 (preferred) 6-(7-methoxy-6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)-N-pyrrolidin-3-ylpyridin-2-amine (source_name) BDBM538619 (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:BDBM538619 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538619 Open - 10.7270/Q2154MW8
PubChem CID134284346 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(NC4CCNC4)n3)n2cc1-c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024053/BDB024053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024053/BDB024053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024053/BDB024053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024053/BDB024053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024053/BDB024053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538619 IC50 32 nM High DOI: 10.7270/Q2154MW8 2 source records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538619 Kd 3.5 nM Very high DOI: 10.7270/Q2154MW8 1