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8-(2,4-Dimethylpyrimidin-5-yl)-1-(ethylsulfonyl)-

E3L019132
Internal ID: BDB019132
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019132/BDB019132.sdf
Basic Properties
Compound ID
E3L019132
Internal ID
BDB019132
Molecular formula
C23H23FN6O3S
Molecular weight
482.541000
Exact mass
482.153638
XLogP
3.2828
TPSA
111.3700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2.10000000 nM
3 activity record(s) imported
InChIKey
WJGTVLNQOSQGAG-UHFFFAOYSA-N
SMILES
CCS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C)nc3C)c12
Aliases
BDBM451074 (preferred) 8-(2,4-Dimethylpyrimidin-5-yl)-1-(ethylsulfonyl)- (source_name) BDBM451074 (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:BDBM451074 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451074 Open - 10.7270/Q2TQ64M9
PubChem CID139346204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCS(=O)(=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/BDB019132/BDB019132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019132/BDB019132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019132/BDB019132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019132/BDB019132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019132/BDB019132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451074 IC50 2.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451074 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451074 IC50 3 nM Very high DOI: 10.7270/Q2TQ64M9 1