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BDBM621080

E3L031050
Internal ID: BDB031050
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031050/BDB031050.sdf
Basic Properties
Compound ID
E3L031050
Internal ID
BDB031050
Molecular formula
C23H27N5
Molecular weight
373.504000
Exact mass
373.226646
XLogP
4.0018
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 6
Activity summary
IC50 unknown 224.00000000 nM
1 activity record(s) imported
InChIKey
MJGKLMMMXSNBCX-UHFFFAOYSA-N
SMILES
CC1(c2ccc3ncc(-c4cccc(NC5CCC6(CNC6)C5)n4)n3c2)CC1
Aliases
BDBM621080 (preferred) N-(6-(6-(1-methyl-cyclopropyl)imidazo-[1,2-a]pyridin-3-yl)-pyridin-2-yl)-2-azaspiro[3.4]octan-6-amine (source_name) BDBM621080 (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:BDBM621080 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621080 Open - 10.7270/Q2QF8Z1P
PubChem CID163774523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc3ncc(-c4cccc(NC5CCC6(CNC6)C5)n4)n3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031050/BDB031050.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031050/BDB031050.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031050/BDB031050.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031050/BDB031050.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031050/BDB031050.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621080 IC50 224 nM Moderate DOI: 10.7270/Q2QF8Z1P 1