< Back to small molecule database

US11919855, Name NUCC-0202758

E3L033062
Internal ID: BDB033062
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033062/BDB033062.sdf
Basic Properties
Compound ID
E3L033062
Internal ID
BDB033062
Molecular formula
C22H18F3N3O2
Molecular weight
413.399000
Exact mass
413.135111
XLogP
3.7845
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NVTMXAGYEHEPLW-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc2ccccc2n1
Aliases
BDBM656404 (preferred) US11919855, Name NUCC-0202758 (source_name) BDBM656404 (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:BDBM656404 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656404 Open - 10.7270/Q2S46X7Q
PubChem CID166031155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1ccc2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033062/BDB033062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033062/BDB033062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033062/BDB033062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033062/BDB033062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033062/BDB033062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656404 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1