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BDBM50195431

E3L048176
Internal ID: BDB048176
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048176/BDB048176.sdf
Basic Properties
Compound ID
E3L048176
Internal ID
BDB048176
Molecular formula
C19H19FN4O5
Molecular weight
402.382000
Exact mass
402.133948
XLogP
2.4362
TPSA
116.0200
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 20.00000000 nM
1 activity record(s) imported
InChIKey
CUGSOCSAMZMPMR-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1
Aliases
BDBM50195431 (preferred) 3-[(4-Fluoro-3-nitrobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid (source_name) BDBM50195431 (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:BDBM50195431 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195431 Open - 10.1016/j.bmc.2016.09.073 PMID: 27720555
PubChem CID134149901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(C(=O)O)cc2NC(=O)c2ccc(F)c([N+](=O)[O-])c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048176/BDB048176.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048176/BDB048176.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048176/BDB048176.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048176/BDB048176.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048176/BDB048176.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50195431 IC50 >20 nM Uncertain DOI: 10.1016/j.bmc.2016.09.073
PMID: 27720555 		1