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US11220509, Example 209

E3L023111
Internal ID: BDB023111
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB023111/BDB023111.sdf
Basic Properties
Compound ID
E3L023111
Internal ID
BDB023111
Molecular formula
C25H23FN8O3
Molecular weight
502.510000
Exact mass
502.187715
XLogP
2.1600
TPSA
122.6000
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 < 100.00000000 nM
4 activity record(s) imported
InChIKey
DMGKYKIBWJRSOF-UHFFFAOYSA-N
SMILES
Cn1nc(C(=O)N2CCOCC2)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12
Aliases
BDBM533610 (preferred) US11220509, Example 209 (source_name) BDBM533610 (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:BDBM533610 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533610 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533610 Open - 10.7270/Q2J969K9
PubChem CID155676935 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(C(=O)N2CCOCC2)cc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cc(C#N)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023111/BDB023111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023111/BDB023111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023111/BDB023111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023111/BDB023111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023111/BDB023111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM533610 IC50 <100 nM High DOI: 10.7270/Q2J969K9 2 source records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM533610 IC50 <100 nM High DOI: 10.7270/Q2J969K9 2 source records