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BDBM621162

E3L031128
Internal ID: BDB031128
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB031128/BDB031128.sdf
Basic Properties
Compound ID
E3L031128
Internal ID
BDB031128
Molecular formula
C20H23F2N5O
Molecular weight
387.434000
Exact mass
387.187067
XLogP
3.4345
TPSA
63.4800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
JOBAEWAZUAPIKW-BBRMVZONSA-N
SMILES
CC(C)Oc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1F
Aliases
BDBM621162 (preferred) N-[(3S,4S)-4-fluoropiperidin-3-yl]-6-(6-fluoro-7-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine (source_name) BDBM621162 (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:BDBM621162 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM621162 Open - 10.7270/Q2QF8Z1P
PubChem CID166961552 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cc2ncc(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)n2cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031128/BDB031128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031128/BDB031128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031128/BDB031128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031128/BDB031128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031128/BDB031128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM621162 IC50 79 nM High DOI: 10.7270/Q2QF8Z1P 1