< Back to small molecule database

BDBM50208367

E3L048520
Internal ID: BDB048520
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048520/BDB048520.sdf
Basic Properties
Compound ID
E3L048520
Internal ID
BDB048520
Molecular formula
C24H21ClF2N4O3
Molecular weight
486.906000
Exact mass
486.127025
XLogP
5.4137
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
TWDNCVYJWJBLGG-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)c1Cl
Aliases
BDBM50208367 (preferred) 2-chloro-4-fluoro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitrophenyl]-3-methylbenzamide (source_name) BDBM50208367 (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:BDBM50208367 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208367 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048520/BDB048520.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048520/BDB048520.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048520/BDB048520.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048520/BDB048520.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048520/BDB048520.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208367 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1