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US10676479, Example 17

E3L019047
Internal ID: BDB019047
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019047/BDB019047.sdf
Basic Properties
Compound ID
E3L019047
Internal ID
BDB019047
Molecular formula
C24H24FN5O
Molecular weight
417.488000
Exact mass
417.196489
XLogP
4.1440
TPSA
54.6900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
FQYQKMRFHCVLGN-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1
Aliases
BDBM450986 (preferred) US10676479, Example 17 (source_name) BDBM450986 (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:BDBM450986 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450986 Open - 10.7270/Q2TQ64M9
PubChem CID139346261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019047/BDB019047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019047/BDB019047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019047/BDB019047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019047/BDB019047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019047/BDB019047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450986 IC50 32 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450986 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450986 IC50 26 nM High DOI: 10.7270/Q2TQ64M9 1