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US10676479, Example 39

E3L019068
Internal ID: BDB019068
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019068/BDB019068.sdf
Basic Properties
Compound ID
E3L019068
Internal ID
BDB019068
Molecular formula
C26H26FN5O
Molecular weight
443.526000
Exact mass
443.212139
XLogP
4.6782
TPSA
54.6900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
YFKOXEHKCZNWRK-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc(CN4CCCC4)cc3)c3cncn13)CCO2
Aliases
BDBM451009 (preferred) US10676479, Example 39 (source_name) BDBM451009 (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:BDBM451009 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451009 Open - 10.7270/Q2TQ64M9
PubChem CID139346240 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc(CN4CCCC4)cc3)c3cncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019068/BDB019068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019068/BDB019068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019068/BDB019068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019068/BDB019068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019068/BDB019068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451009 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 2 source records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451009 IC50 31 nM High DOI: 10.7270/Q2TQ64M9 1