< Back to small molecule database

BDBM621083

E3L031053
Internal ID: BDB031053
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031053/BDB031053.sdf
Basic Properties
Compound ID
E3L031053
Internal ID
BDB031053
Molecular formula
C22H25N5
Molecular weight
359.477000
Exact mass
359.210996
XLogP
3.6117
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 6
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
PAQDWAROQHTQKX-SFHVURJKSA-N
SMILES
CC1(c2ccc3ncc(-c4cccc(N[C@H]5CNCC56CC6)n4)n3c2)CC1
Aliases
BDBM621083 (preferred) (R)-N-(6-(6-(1-methylcyclopropyl)-imidazo-[1,2-a]-pyridin-3-yl)-pyridin-2-yl)-5-azaspiro[2.4]-heptan-7-amine (source_name) BDBM621083 (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:BDBM621083 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621083 Open - 10.7270/Q2QF8Z1P
PubChem CID163858701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc3ncc(-c4cccc(N[C@H]5CNCC56CC6)n4)n3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031053/BDB031053.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031053/BDB031053.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031053/BDB031053.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031053/BDB031053.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031053/BDB031053.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621083 IC50 42 nM High DOI: 10.7270/Q2QF8Z1P 1