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US10676479, Example 46

E3L019075
Internal ID: BDB019075
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019075/BDB019075.sdf
Basic Properties
Compound ID
E3L019075
Internal ID
BDB019075
Molecular formula
C21H21FN6O
Molecular weight
392.438000
Exact mass
392.176088
XLogP
3.4327
TPSA
69.2700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 18.00000000 nM
3 activity record(s) imported
InChIKey
PSEJQRPWNPCSRG-UHFFFAOYSA-N
SMILES
Cc1nn(C)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451016 (preferred) US10676479, Example 46 (source_name) BDBM451016 (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:BDBM451016 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451016 Open - 10.7270/Q2TQ64M9
PubChem CID139346200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019075/BDB019075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019075/BDB019075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019075/BDB019075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019075/BDB019075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019075/BDB019075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451016 IC50 18 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451016 IC50 112 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451016 IC50 23 nM High DOI: 10.7270/Q2TQ64M9 1