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BDBM621085

E3L031055
Internal ID: BDB031055
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031055/BDB031055.sdf
Basic Properties
Compound ID
E3L031055
Internal ID
BDB031055
Molecular formula
C20H24FN5O
Molecular weight
369.444000
Exact mass
369.196489
XLogP
2.7356
TPSA
74.4800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 81.00000000 nM
1 activity record(s) imported
InChIKey
HXJNPTQRPZSTHS-HOCLYGCPSA-N
SMILES
CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1
Aliases
BDBM621085 (preferred) 2-(3-(6-(((3S,4S)-4-fluoropiperidin-3-yl)amino)pyridin-2-yl)imidazo[1,2-a]-pyridin-6-yl)propan-2-ol (source_name) BDBM621085 (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:BDBM621085 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621085 Open - 10.7270/Q2QF8Z1P
PubChem CID166961619 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031055/BDB031055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031055/BDB031055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031055/BDB031055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031055/BDB031055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031055/BDB031055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621085 IC50 81 nM High DOI: 10.7270/Q2QF8Z1P 1