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8-(6-(2-(dimethylamino)ethyl)pyridin-3-yl)-N-((5-

E3L019062
Internal ID: BDB019062
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019062/BDB019062.sdf
Basic Properties
Compound ID
E3L019062
Internal ID
BDB019062
Molecular formula
C24H25FN6O
Molecular weight
432.503000
Exact mass
432.207388
XLogP
3.5815
TPSA
67.5800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 8.70000000 nM
3 activity record(s) imported
InChIKey
MOUJXTHVEKPDLC-UHFFFAOYSA-N
SMILES
CN(C)CCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cn1
Aliases
BDBM451002 (preferred) 8-(6-(2-(dimethylamino)ethyl)pyridin-3-yl)-N-((5- (source_name) BDBM451002 (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:BDBM451002 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451002 Open - 10.7270/Q2TQ64M9
PubChem CID139346173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019062/BDB019062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019062/BDB019062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019062/BDB019062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019062/BDB019062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019062/BDB019062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451002 IC50 25 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451002 IC50 8.7 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451002 IC50 40 nM High DOI: 10.7270/Q2TQ64M9 1