< Back to small molecule database

US11919855, Name NUCC-0226236

E3L033121
Internal ID: BDB033121
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033121/BDB033121.sdf
Basic Properties
Compound ID
E3L033121
Internal ID
BDB033121
Molecular formula
C22H20F6N2O3
Molecular weight
474.401000
Exact mass
474.137812
XLogP
4.5968
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 3
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
UQVGIFBMUZLOMG-UHFFFAOYSA-N
SMILES
CC1(C)C(=O)N(Cc2cccc(C(F)(F)F)c2)CC1NC(=O)c1cc(C(F)(F)F)ccc1O
Aliases
BDBM656465 (preferred) US11919855, Name NUCC-0226236 (source_name) BDBM656465 (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:BDBM656465 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656465 Open - 10.7270/Q2S46X7Q
PubChem CID167217838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)C(=O)N(Cc2cccc(C(F)(F)F)c2)CC1NC(=O)c1cc(C(F)(F)F)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033121/BDB033121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033121/BDB033121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033121/BDB033121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033121/BDB033121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033121/BDB033121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656465 IC50 <1000 nM Uncertain DOI: 10.7270/Q2S46X7Q 1