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BDBM50519236

E3L058927
Internal ID: BDB058927
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058927/BDB058927.sdf
Basic Properties
Compound ID
E3L058927
Internal ID
BDB058927
Molecular formula
C15H9FN4O
Molecular weight
280.262000
Exact mass
280.076039
XLogP
3.4190
TPSA
67.6000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 4
Activity summary
Kd > 120000.00000000 nM
1 activity record(s) imported
InChIKey
LBOBFSYTLJJUGA-UHFFFAOYSA-N
SMILES
Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1
Aliases
BDBM50519236 (preferred) 3-(3H-benzimidazol-5-yl)-5-(4-fluorophenyl)-1,2,4-oxadiazole (source_name) BDBM50519236 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50519236 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519236 Open - 10.1021/acs.jmedchem.9b00723 PMID: 31411465
PubChem CID122180503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058927/BDB058927.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058927/BDB058927.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058927/BDB058927.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058927/BDB058927.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058927/BDB058927.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519236 Kd >120000 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1