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US12421228, Example 2

E3L041287
Internal ID: BDB041287
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041287/BDB041287.sdf
Basic Properties
Compound ID
E3L041287
Internal ID
BDB041287
Molecular formula
C27H26FN5O
Molecular weight
455.537000
Exact mass
455.212139
XLogP
4.9737
TPSA
63.1700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
KBGQSWMNNAGVBA-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3ccc(CN4CCCC4)cc3)c3cnncc13)CCO2
Aliases
BDBM773530 (preferred) US12421228, Example 2 (source_name) BDBM773530 (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:BDBM773530 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773530 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773530 Open - 10.7270/Q2NK3KVR
PubChem CID155239915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3ccc(CN4CCCC4)cc3)c3cnncc13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041287/BDB041287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041287/BDB041287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041287/BDB041287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041287/BDB041287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041287/BDB041287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773530 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773530 IC50 <100 nM High DOI: 10.7270/Q2NK3KVR 1