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8-(4-((dimethylamino)methyl)phenyl)-N-(2-fluoro-

E3L019097
Internal ID: BDB019097
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019097/BDB019097.sdf
Basic Properties
Compound ID
E3L019097
Internal ID
BDB019097
Molecular formula
C23H24FN5O
Molecular weight
405.477000
Exact mass
405.196489
XLogP
4.2177
TPSA
54.6900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 0.10000000 nM
3 activity record(s) imported
InChIKey
RNSWYJXDGLPNBN-UHFFFAOYSA-N
SMILES
COc1cccc(F)c1CNc1ncc(-c2ccc(CN(C)C)cc2)c2cncn12
Aliases
BDBM451038 (preferred) 8-(4-((dimethylamino)methyl)phenyl)-N-(2-fluoro- (source_name) BDBM451038 (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:BDBM451038 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451038 Open - 10.7270/Q2TQ64M9
PubChem CID139346296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(F)c1CNc1ncc(-c2ccc(CN(C)C)cc2)c2cncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019097/BDB019097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019097/BDB019097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019097/BDB019097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019097/BDB019097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019097/BDB019097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451038 IC50 201 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451038 IC50 246 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451038 IC50 <0.1 nM Very high DOI: 10.7270/Q2TQ64M9 1