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BDBM621108

E3L031078
Internal ID: BDB031078
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031078/BDB031078.sdf
Basic Properties
Compound ID
E3L031078
Internal ID
BDB031078
Molecular formula
C24H28FN7O2
Molecular weight
465.533000
Exact mass
465.228851
XLogP
2.7611
TPSA
101.5300
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 156.00000000 nM
1 activity record(s) imported
InChIKey
HXYSWTZEQZNVDR-HKUYNNGSSA-N
SMILES
COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(CC(C)(C)O)c1
Aliases
BDBM621108 (preferred) 1-(4-(3-(6-(((3S,4S)-4-fluoropyrrolidin-3-yl)-amino)pyridin-2-yl)-7-methoxyimidazo[1,2-a]-pyridin-6-yl)-1H-pyrazol-1-yl)-2-methylpropan-2-ol (source_name) BDBM621108 (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:BDBM621108 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621108 Open - 10.7270/Q2QF8Z1P
PubChem CID166961707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2cc1-c1cnn(CC(C)(C)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031078/BDB031078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031078/BDB031078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031078/BDB031078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031078/BDB031078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031078/BDB031078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621108 IC50 156 nM Moderate DOI: 10.7270/Q2QF8Z1P 1