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8-(6-(difluoromethyl)pyridin-3-yl)-N-((5-fluoro-

E3L019089
Internal ID: BDB019089
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019089/BDB019089.sdf
Basic Properties
Compound ID
E3L019089
Internal ID
BDB019089
Molecular formula
C21H16F3N5O
Molecular weight
411.387000
Exact mass
411.130695
XLogP
4.4150
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 11.00000000 nM
3 activity record(s) imported
InChIKey
LKDJPLWWFCYONP-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc(C(F)F)nc3)c3cncn13)CCO2
Aliases
BDBM451030 (preferred) 8-(6-(difluoromethyl)pyridin-3-yl)-N-((5-fluoro- (source_name) BDBM451030 (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:BDBM451030 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451030 Open - 10.7270/Q2TQ64M9
PubChem CID139346058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc(C(F)F)nc3)c3cncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019089/BDB019089.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019089/BDB019089.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019089/BDB019089.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019089/BDB019089.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019089/BDB019089.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451030 IC50 11 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451030 IC50 52 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451030 IC50 15 nM High DOI: 10.7270/Q2TQ64M9 1