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Ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-(((5-fluoro-

E3L019122
Internal ID: BDB019122
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019122/BDB019122.sdf
Basic Properties
Compound ID
E3L019122
Internal ID
BDB019122
Molecular formula
C24H23FN6O3
Molecular weight
462.485000
Exact mass
462.181567
XLogP
3.6659
TPSA
103.5300
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3.60000000 nM
3 activity record(s) imported
InChIKey
RRBVSADYEIGTME-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C)nc3C)c12
Aliases
BDBM451064 (preferred) Ethyl 8-(2,4-dimethylpyrimidin-5-yl)-5-(((5-fluoro- (source_name) BDBM451064 (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:BDBM451064 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451064 Open - 10.7270/Q2TQ64M9
PubChem CID139346153 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(-c3cnc(C)nc3C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019122/BDB019122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019122/BDB019122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019122/BDB019122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019122/BDB019122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019122/BDB019122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451064 IC50 5.7 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451064 IC50 4.3 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451064 IC50 3.6 nM Very high DOI: 10.7270/Q2TQ64M9 1