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BDBM50377168

E3L054419
Internal ID: BDB054419
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB054419/BDB054419.sdf
Basic Properties
Compound ID
E3L054419
Internal ID
BDB054419
Molecular formula
C18H18N6
Molecular weight
318.384000
Exact mass
318.159295
XLogP
2.4319
TPSA
78.0400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 96000.00000000 nM
1 activity record(s) imported
InChIKey
PASHZAODQHXVOG-UHFFFAOYSA-N
SMILES
N#Cc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
Aliases
BDBM50377168 (preferred) 3-[6-(Piperidin-4-ylamino)-2-pyridinyl]imidazo[1,2-a]pyridine-6-carbonitrile (source_name) BDBM50377168 (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:BDBM50377168 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377168 Open - 10.1016/j.bmcl.2008.04.042 PMID: 18501603
PubChem CID25169381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054419/BDB054419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054419/BDB054419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054419/BDB054419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054419/BDB054419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054419/BDB054419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM50377168 IC50 96000 nM Low DOI: 10.1016/j.bmcl.2008.04.042
PMID: 18501603 		1