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BDBM50184963

E3L047830
Internal ID: BDB047830
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047830/BDB047830.sdf
Basic Properties
Compound ID
E3L047830
Internal ID
BDB047830
Molecular formula
C17H19FN4O4S
Molecular weight
394.428000
Exact mass
394.111104
XLogP
2.2865
TPSA
95.7900
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
PFLZCYDMTGTKRJ-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1
Aliases
BDBM50184963 (preferred) 4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (source_name) BDBM50184963 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50184963 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184963 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127052958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047830/BDB047830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047830/BDB047830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047830/BDB047830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047830/BDB047830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047830/BDB047830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184963 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1