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US20240398811, Example 165

E3L035080
Internal ID: BDB035080
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB035080/BDB035080.sdf
Basic Properties
Compound ID
E3L035080
Internal ID
BDB035080
Molecular formula
C25H23FN6O
Molecular weight
444.510204
Exact mass
444.204291
XLogP
4.0157
TPSA
78.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
JJCZYCVSGAQWBL-KLTYLHELSA-N
SMILES
[2H]C([2H])(Nc1ncc(-c2ccc(CN(C)C)cc2)c2nc(C#N)cn12)c1c(F)ccc2c1CCO2
Aliases
BDBM707099 (preferred) US20240398811, Example 165 (source_name) BDBM707099 (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:BDBM707099 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707099 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707099 Open - 10.7270/Q2XK8M3P
PubChem CID155788168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(Nc1ncc(-c2ccc(CN(C)C)cc2)c2nc(C#N)cn12)c1c(F)ccc2c1CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035080/BDB035080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035080/BDB035080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035080/BDB035080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035080/BDB035080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035080/BDB035080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM707099 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM707099 IC50 <100 nM High DOI: 10.7270/Q2XK8M3P 1