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US10676479, Example 67

E3L019096
Internal ID: BDB019096
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019096/BDB019096.sdf
Basic Properties
Compound ID
E3L019096
Internal ID
BDB019096
Molecular formula
C24H22FN5O
Molecular weight
415.472000
Exact mass
415.180839
XLogP
4.9553
TPSA
58.6000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 58.00000000 nM
3 activity record(s) imported
InChIKey
WAOBTVNWIQCCDO-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cncc23)cc1
Aliases
BDBM451037 (preferred) US10676479, Example 67 (source_name) BDBM451037 (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:BDBM451037 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451037 Open - 10.7270/Q2TQ64M9
PubChem CID139346297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cnc(NCc3c(F)ccc4occc34)n3cncc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019096/BDB019096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019096/BDB019096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019096/BDB019096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019096/BDB019096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019096/BDB019096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451037 IC50 350 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451037 IC50 70 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451037 IC50 58 nM High DOI: 10.7270/Q2TQ64M9 1