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US11919855, Name NUCC-0223819

E3L033109
Internal ID: BDB033109
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033109/BDB033109.sdf
Basic Properties
Compound ID
E3L033109
Internal ID
BDB033109
Molecular formula
C20H18ClF3N2O3
Molecular weight
426.822000
Exact mass
426.095805
XLogP
3.9854
TPSA
69.6400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
JNVTUWXKXKWTHE-UHFFFAOYSA-N
SMILES
O=C(NC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)ccc1O
Aliases
BDBM656453 (preferred) US11919855, Name NUCC-0223819 (source_name) BDBM656453 (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:BDBM656453 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656453 Open - 10.7270/Q2S46X7Q
PubChem CID167217925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CCC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033109/BDB033109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033109/BDB033109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033109/BDB033109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033109/BDB033109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033109/BDB033109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656453 IC50 5500 nM Low DOI: 10.7270/Q2S46X7Q 1