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BDBM588095

E3L029349
Internal ID: BDB029349
Activity data available Local docking-ready structure
Dock with P51617
Structure
/e3_file/ligand_db/generated/BDB029349/BDB029349.sdf
Basic Properties
Compound ID
E3L029349
Internal ID
BDB029349
Molecular formula
C16H15F2N3O4
Molecular weight
351.309000
Exact mass
351.103062
XLogP
1.2449
TPSA
103.5400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
LBEAYFURUOTXQM-UHFFFAOYSA-N
SMILES
COc1nc2c(OCC3CC(F)(F)C(=O)N3)cccc2cc1C(N)=O
Aliases
BDBM588095 (preferred) 8-[(4,4-Difluoro-5-oxopyrrolidin-2-yl)methoxy]-2-methoxyquinoline-3-carboxamide (source_name) BDBM588095 (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:BDBM588095 medium
; target=Interleukin-1 receptor-associated kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588095 Open - 10.7270/Q2SN0DT1
PubChem CID155317064 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc2c(OCC3CC(F)(F)C(=O)N3)cccc2cc1C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029349/BDB029349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029349/BDB029349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029349/BDB029349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029349/BDB029349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029349/BDB029349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Interleukin-1 receptor-associated kinase 1
P51617
E3 ligase component 		BindingDB:BDBM588095 IC50 3000 nM Low DOI: 10.7270/Q2SN0DT1 1