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BDBM621092

E3L031062
Internal ID: BDB031062
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031062/BDB031062.sdf
Basic Properties
Compound ID
E3L031062
Internal ID
BDB031062
Molecular formula
C22H22F3N5
Molecular weight
413.447000
Exact mass
413.182730
XLogP
4.1541
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 6
Activity summary
IC50 unknown 92.00000000 nM
1 activity record(s) imported
InChIKey
YMEYAMDEQBMREG-KRWDZBQOSA-N
SMILES
FC(F)(F)C1(c2ccc3ncc(-c4cccc(N[C@H]5CNCC56CC6)n4)n3c2)CC1
Aliases
BDBM621092 (preferred) (R)-N-(6-(6-(1-(trifluoromethyl)cyclo-propyl)imidazo[1,2-a]-pyridin-3-yl)pyridin-2-yl)-5-azaspiro[2.4]-heptan-7-amine (source_name) BDBM621092 (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:BDBM621092 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621092 Open - 10.7270/Q2QF8Z1P
PubChem CID164129222 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)C1(c2ccc3ncc(-c4cccc(N[C@H]5CNCC56CC6)n4)n3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031062/BDB031062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031062/BDB031062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031062/BDB031062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031062/BDB031062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031062/BDB031062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621092 IC50 92 nM High DOI: 10.7270/Q2QF8Z1P 1