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BDBM50208390

E3L048543
Internal ID: BDB048543
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048543/BDB048543.sdf
Basic Properties
Compound ID
E3L048543
Internal ID
BDB048543
Molecular formula
C25H23ClFN5O5
Molecular weight
527.940000
Exact mass
527.137175
XLogP
5.2750
TPSA
121.8600
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 285.00000000 nM
1 activity record(s) imported
InChIKey
RVHIQZXLOPWHQA-UHFFFAOYSA-N
SMILES
Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50208390 (preferred) 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(4-nitrophenyl)phenyl]-5-nitrobenzamide (source_name) BDBM50208390 (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:BDBM50208390 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208390 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)c([N+](=O)[O-])cc(C(=O)Nc2cc(-c3ccc([N+](=O)[O-])cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048543/BDB048543.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048543/BDB048543.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048543/BDB048543.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048543/BDB048543.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048543/BDB048543.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208390 IC50 285 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1