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BDBM50208385

E3L048538
Internal ID: BDB048538
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048538/BDB048538.sdf
Basic Properties
Compound ID
E3L048538
Internal ID
BDB048538
Molecular formula
C25H24ClFN4O4
Molecular weight
498.942000
Exact mass
498.147011
XLogP
5.2832
TPSA
87.9500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
MWTFJVURBZQCAG-UHFFFAOYSA-N
SMILES
COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(F)c(C)c3Cl)CC2)cc1
Aliases
BDBM50208385 (preferred) 2-chloro-4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitrophenyl]-3-methylbenzamide (source_name) BDBM50208385 (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:BDBM50208385 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208385 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3NC(=O)c3ccc(F)c(C)c3Cl)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048538/BDB048538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048538/BDB048538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048538/BDB048538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048538/BDB048538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048538/BDB048538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208385 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1