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N-(4-(5-(((5-fluoro-2,3-dihydrobenzofuran-4-

E3L019059
Internal ID: BDB019059
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019059/BDB019059.sdf
Basic Properties
Compound ID
E3L019059
Internal ID
BDB019059
Molecular formula
C22H20FN5O3S
Molecular weight
453.499000
Exact mass
453.127089
XLogP
3.4539
TPSA
97.6200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 33.00000000 nM
3 activity record(s) imported
InChIKey
PLRWXTJBRGSCQY-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Nc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1
Aliases
BDBM450999 (preferred) N-(4-(5-(((5-fluoro-2,3-dihydrobenzofuran-4- (source_name) BDBM450999 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O75530 EED
Polycomb protein EED		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM450999 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450999 Open - 10.7270/Q2TQ64M9
PubChem CID139346205 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Nc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019059/BDB019059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019059/BDB019059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019059/BDB019059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019059/BDB019059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019059/BDB019059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450999 IC50 33 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450999 IC50 73 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450999 IC50 38 nM High DOI: 10.7270/Q2TQ64M9 1