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Ethyl 8-(2,6-dimethylpyridin-3-yl)-5-(((5-fluoro-

E3L019121
Internal ID: BDB019121
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019121/BDB019121.sdf
Basic Properties
Compound ID
E3L019121
Internal ID
BDB019121
Molecular formula
C25H24FN5O3
Molecular weight
461.497000
Exact mass
461.186318
XLogP
4.2709
TPSA
90.6400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4.90000000 nM
3 activity record(s) imported
InChIKey
MJSHEKQQEQBILQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C)nc3C)c12
Aliases
BDBM451063 (preferred) Ethyl 8-(2,6-dimethylpyridin-3-yl)-5-(((5-fluoro- (source_name) BDBM451063 (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:BDBM451063 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451063 Open - 10.7270/Q2TQ64M9
PubChem CID139346206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C)nc3C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019121/BDB019121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019121/BDB019121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019121/BDB019121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019121/BDB019121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019121/BDB019121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451063 IC50 5.7 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451063 IC50 5.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451063 IC50 4.9 nM Very high DOI: 10.7270/Q2TQ64M9 1