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BDBM538658

E3L024055
Internal ID: BDB024055
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB024055/BDB024055.sdf
Basic Properties
Compound ID
E3L024055
Internal ID
BDB024055
Molecular formula
C17H18ClN5
Molecular weight
327.819000
Exact mass
327.125073
XLogP
3.2136
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
Kd unknown 150.00000000 nM
2 activity record(s) imported
InChIKey
SZFYZDIPRMLBDC-UHFFFAOYSA-N
SMILES
Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1
Aliases
BDBM538658 (preferred) 6-(6-chloroimidazo[1,2-a]pyridin-3-yl)-N-piperidin-3-ylpyridin-2-amine (source_name) BDBM538658 (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:BDBM538658 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538658 Open - 10.7270/Q2154MW8
PubChem CID25169384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2ncc(-c3cccc(NC4CCCNC4)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024055/BDB024055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024055/BDB024055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024055/BDB024055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024055/BDB024055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024055/BDB024055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538658 IC50 1480 nM Low DOI: 10.7270/Q2154MW8 1
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM538658 Kd 150 nM Moderate DOI: 10.7270/Q2154MW8 1