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BDBM621096

E3L031066
Internal ID: BDB031066
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031066/BDB031066.sdf
Basic Properties
Compound ID
E3L031066
Internal ID
BDB031066
Molecular formula
C19H21N5O
Molecular weight
335.411000
Exact mass
335.174610
XLogP
2.5688
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 374.00000000 nM
1 activity record(s) imported
InChIKey
DIZQXPLWZKQART-INIZCTEOSA-N
SMILES
COc1ccc2ncc(-c3cccc(N[C@H]4CNCC45CC5)n3)n2c1
Aliases
BDBM621096 (preferred) (R)-N-(6-(6-methoxy-imidazo[1,2-a]pyridin-3-yl)pyridin-2-yl)-5-azaspiro[2.4]heptan-7-amine (source_name) BDBM621096 (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:BDBM621096 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621096 Open - 10.7270/Q2QF8Z1P
PubChem CID163518778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2ncc(-c3cccc(N[C@H]4CNCC45CC5)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031066/BDB031066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031066/BDB031066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031066/BDB031066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031066/BDB031066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031066/BDB031066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621096 IC50 374 nM Moderate DOI: 10.7270/Q2QF8Z1P 1