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BDBM588093

E3L029348
Internal ID: BDB029348
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029348/BDB029348.sdf
Basic Properties
Compound ID
E3L029348
Internal ID
BDB029348
Molecular formula
C18H20FN3O4
Molecular weight
361.373000
Exact mass
361.143784
XLogP
1.5838
TPSA
103.5400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
KNLLETNQZOBJHR-QHSVJNGKSA-N
SMILES
CC[C@H]1C(COc2cccc3cc(C(N)=O)c(OC)nc23)NC(=O)[C@H]1F
Aliases
BDBM588093 (preferred) 8-[[(3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-2-methoxyquinoline-3-carboxamide (source_name) BDBM588093 (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:BDBM588093 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588093 Open - 10.7270/Q2SN0DT1
PubChem CID148229263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1C(COc2cccc3cc(C(N)=O)c(OC)nc23)NC(=O)[C@H]1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029348/BDB029348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029348/BDB029348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029348/BDB029348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029348/BDB029348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029348/BDB029348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588093 IC50 550 nM Moderate DOI: 10.7270/Q2SN0DT1 1