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BDBM621075

E3L031045
Internal ID: BDB031045
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031045/BDB031045.sdf
Basic Properties
Compound ID
E3L031045
Internal ID
BDB031045
Molecular formula
C20H24FN5
Molecular weight
353.445000
Exact mass
353.201574
XLogP
3.4156
TPSA
54.2500
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
STCDSEJQOLKGFJ-HOCLYGCPSA-N
SMILES
CC(C)(C)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
Aliases
BDBM621075 (preferred) 6-(6-tert-butylimidazo[1,2-a]pyridin-3-yl)-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]pyridin-2-amine (source_name) BDBM621075 (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:BDBM621075 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621075 Open - 10.7270/Q2QF8Z1P
PubChem CID163974714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031045/BDB031045.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031045/BDB031045.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031045/BDB031045.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031045/BDB031045.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031045/BDB031045.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621075 IC50 65 nM High DOI: 10.7270/Q2QF8Z1P 1