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US11919855, Name NUCC-0202792

E3L033071
Internal ID: BDB033071
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033071/BDB033071.sdf
Basic Properties
Compound ID
E3L033071
Internal ID
BDB033071
Molecular formula
C22H17ClF3N3O2
Molecular weight
447.844000
Exact mass
447.096139
XLogP
4.4379
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
QAKLRUKIJCMGDQ-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1)c1cc(Cl)nc2ccccc12
Aliases
BDBM656413 (preferred) US11919855, Name NUCC-0202792 (source_name) BDBM656413 (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:BDBM656413 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656413 Open - 10.7270/Q2S46X7Q
PubChem CID166031165 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)c1cc(Cl)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033071/BDB033071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033071/BDB033071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033071/BDB033071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033071/BDB033071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033071/BDB033071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656413 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1