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8-Bromo-5-(((5-fluoro-2,3-dihydrobenzofuran-4-

E3L019098
Internal ID: BDB019098
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019098/BDB019098.sdf
Basic Properties
Compound ID
E3L019098
Internal ID
BDB019098
Molecular formula
C16H11BrFN5O
Molecular weight
388.200000
Exact mass
387.013100
XLogP
3.0496
TPSA
75.2400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 28.00000000 nM
3 activity record(s) imported
InChIKey
SXSWUVJZNOWFAD-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c12
Aliases
BDBM451040 (preferred) 8-Bromo-5-(((5-fluoro-2,3-dihydrobenzofuran-4- (source_name) BDBM451040 (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:BDBM451040 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451040 Open - 10.7270/Q2TQ64M9
PubChem CID132257085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019098/BDB019098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019098/BDB019098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019098/BDB019098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019098/BDB019098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019098/BDB019098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451040 IC50 28 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451040 IC50 49 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451040 IC50 87 nM High DOI: 10.7270/Q2TQ64M9 1