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US12421228, Example 41

E3L041344
Internal ID: BDB041344
Activity data available Local docking-ready structure
Dock with O75530 Dock with Q09028
Structure
/e3_file/ligand_db/generated/BDB041344/BDB041344.sdf
Basic Properties
Compound ID
E3L041344
Internal ID
BDB041344
Molecular formula
C27H27FN4O2
Molecular weight
458.537000
Exact mass
458.211804
XLogP
4.6462
TPSA
70.2500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 175.00000000 nM
2 activity record(s) imported
InChIKey
NNEJYXJZTXPBFS-UHFFFAOYSA-N
SMILES
Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2c[nH]c(=O)cc12
Aliases
BDBM773587 (preferred) US12421228, Example 41 (source_name) BDBM773587 (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:BDBM773587 medium
; target=Histone-lysine N-methyltransferase EZH2
Q09028 RBBP4;RBAP48
Histone-binding protein RBBP4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM773587 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773587 Open - 10.7270/Q2NK3KVR
PubChem CID155240000 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CN(C)C)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2c[nH]c(=O)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041344/BDB041344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041344/BDB041344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041344/BDB041344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041344/BDB041344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041344/BDB041344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
Q09028
E3 ligase component 		BindingDB:BDBM773587 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM773587 IC50 175 nM Moderate DOI: 10.7270/Q2NK3KVR 1