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US10676479, Example 2

E3L019032
Internal ID: BDB019032
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019032/BDB019032.sdf
Basic Properties
Compound ID
E3L019032
Internal ID
BDB019032
Molecular formula
C23H21FN6O2
Molecular weight
432.459000
Exact mass
432.171002
XLogP
3.1454
TPSA
93.4400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 12.00000000 nM
3 activity record(s) imported
InChIKey
GTPFFCKGIGDQSR-UHFFFAOYSA-N
SMILES
CNC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C)c12
Aliases
BDBM450871 (preferred) US10676479, Example 2 (source_name) BDBM450871 (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:BDBM450871 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450871 Open - 10.7270/Q2TQ64M9
PubChem CID139346191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cccnc3C)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019032/BDB019032.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019032/BDB019032.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019032/BDB019032.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019032/BDB019032.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019032/BDB019032.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450871 IC50 12 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450871 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450871 IC50 27 nM High DOI: 10.7270/Q2TQ64M9 1