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BDBM50208387

E3L048540
Internal ID: BDB048540
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048540/BDB048540.sdf
Basic Properties
Compound ID
E3L048540
Internal ID
BDB048540
Molecular formula
C20H22ClFN4O3
Molecular weight
420.872000
Exact mass
420.136446
XLogP
4.4557
TPSA
87.5100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
FEYNTWWQARYCSA-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2NCCN2CCCC2)c1Cl
Aliases
BDBM50208387 (preferred) 2-chloro-4-fluoro-3-methyl-N-[5-nitro-2-(2-pyrrolidin-1-ylethylamino)phenyl]benzamide (source_name) BDBM50208387 (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:BDBM50208387 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208387 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130589 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-])ccc2NCCN2CCCC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048540/BDB048540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048540/BDB048540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048540/BDB048540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048540/BDB048540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048540/BDB048540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208387 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1