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(4-(5-(((5-Fluoro-2,3-dihydrobenzofuran-4-

E3L019066
Internal ID: BDB019066
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019066/BDB019066.sdf
Basic Properties
Compound ID
E3L019066
Internal ID
BDB019066
Molecular formula
C26H24FN5O2
Molecular weight
457.509000
Exact mass
457.191403
XLogP
4.3184
TPSA
71.7600
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 16.00000000 nM
3 activity record(s) imported
InChIKey
LEWTUNNIDWPJMR-UHFFFAOYSA-N
SMILES
O=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1)N1CCCC1
Aliases
BDBM451007 (preferred) (4-(5-(((5-Fluoro-2,3-dihydrobenzofuran-4- (source_name) BDBM451007 (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:BDBM451007 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451007 Open - 10.7270/Q2TQ64M9
PubChem CID139346171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019066/BDB019066.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019066/BDB019066.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019066/BDB019066.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019066/BDB019066.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019066/BDB019066.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451007 IC50 16 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451007 IC50 42 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451007 IC50 82 nM High DOI: 10.7270/Q2TQ64M9 1