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BDBM50191343

E3L047952
Internal ID: BDB047952
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB047952/BDB047952.sdf
Basic Properties
Compound ID
E3L047952
Internal ID
BDB047952
Molecular formula
C17H10FNO3
Molecular weight
295.269000
Exact mass
295.064471
XLogP
2.4189
TPSA
55.7300
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 880.00000000 nM
1 activity record(s) imported
InChIKey
MPHSOOSWRQUSHA-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(=O)C2OC(c3ccc(F)cc3)=NC12
Aliases
BDBM50191343 (preferred) 2-(4-Fluorophenyl)-3a,9a-dihydrobenzo[f][1,3]benzoxazole-4,9-dione (source_name) BDBM50191343 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50191343 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50191343 Open - 10.1021/acs.jmedchem.6b00596 PMID: 27362876
PubChem CID134149840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(=O)C2OC(c3ccc(F)cc3)=NC12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047952/BDB047952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047952/BDB047952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047952/BDB047952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047952/BDB047952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047952/BDB047952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50191343 IC50 880 nM Moderate DOI: 10.1021/acs.jmedchem.6b00596
PMID: 27362876 		1