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Ethyl 8-bromo-5-(((5-fluoro-2,3-

E3L019119
Internal ID: BDB019119
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019119/BDB019119.sdf
Basic Properties
Compound ID
E3L019119
Internal ID
BDB019119
Molecular formula
C18H16BrFN4O3
Molecular weight
435.253000
Exact mass
434.038981
XLogP
3.3546
TPSA
77.7500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 8.00000000 nM
3 activity record(s) imported
InChIKey
PSDUHHKPZROJCO-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(Br)c12
Aliases
BDBM451061 (preferred) Ethyl 8-bromo-5-(((5-fluoro-2,3- (source_name) BDBM451061 (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:BDBM451061 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451061 Open - 10.7270/Q2TQ64M9
PubChem CID132257421 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(Br)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019119/BDB019119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019119/BDB019119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019119/BDB019119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019119/BDB019119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019119/BDB019119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451061 IC50 8 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451061 IC50 8.5 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451061 IC50 32 nM High DOI: 10.7270/Q2TQ64M9 1