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8-(2-(Difluoromethyl)pyridin-3-yl)-5-(((5-fluoro-

E3L019101
Internal ID: BDB019101
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019101/BDB019101.sdf
Basic Properties
Compound ID
E3L019101
Internal ID
BDB019101
Molecular formula
C22H15F3N6O
Molecular weight
436.397000
Exact mass
436.125944
XLogP
4.2867
TPSA
88.1300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 24.00000000 nM
3 activity record(s) imported
InChIKey
LFTRNDNTKBGXCT-UHFFFAOYSA-N
SMILES
N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C(F)F)c12
Aliases
BDBM451043 (preferred) 8-(2-(Difluoromethyl)pyridin-3-yl)-5-(((5-fluoro- (source_name) BDBM451043 (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:BDBM451043 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451043 Open - 10.7270/Q2TQ64M9
PubChem CID139346330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C(F)F)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019101/BDB019101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019101/BDB019101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019101/BDB019101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019101/BDB019101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019101/BDB019101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451043 IC50 24 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451043 IC50 56 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451043 IC50 55 nM High DOI: 10.7270/Q2TQ64M9 1