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BDBM621122

E3L031092
Internal ID: BDB031092
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031092/BDB031092.sdf
Basic Properties
Compound ID
E3L031092
Internal ID
BDB031092
Molecular formula
C21H23N5
Molecular weight
345.450000
Exact mass
345.195346
XLogP
3.4376
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 6
Activity summary
IC50 unknown 154.00000000 nM
1 activity record(s) imported
InChIKey
FTEUGWHCWRSIJU-SFHVURJKSA-N
SMILES
c1cc(N[C@H]2CNCC23CC3)nc(-c2cnc3ccc(C4CC4)cn23)c1
Aliases
BDBM621122 (preferred) (R)-N-(6-(6-cyclopropylimidazo[1,2-a]pyridin-3-yl)pyridin-2-yl)-5-azaspiro[2.4]heptan-7-amine (source_name) BDBM621122 (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:BDBM621122 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621122 Open - 10.7270/Q2QF8Z1P
PubChem CID163563429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(N[C@H]2CNCC23CC3)nc(-c2cnc3ccc(C4CC4)cn23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031092/BDB031092.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031092/BDB031092.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031092/BDB031092.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031092/BDB031092.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031092/BDB031092.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621122 IC50 154 nM Moderate DOI: 10.7270/Q2QF8Z1P 1