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US11919855, Name NUCC-0202658

E3L033033
Internal ID: BDB033033
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033033/BDB033033.sdf
Basic Properties
Compound ID
E3L033033
Internal ID
BDB033033
Molecular formula
C19H17N3O6
Molecular weight
383.360000
Exact mass
383.111735
XLogP
1.8239
TPSA
129.8500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FSNGMJXARMJDPO-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1C(=O)NC1CC(=O)N(Cc2ccccc2[N+](=O)[O-])C1
Aliases
BDBM656375 (preferred) US11919855, Name NUCC-0202658 (source_name) BDBM656375 (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:BDBM656375 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656375 Open - 10.7270/Q2S46X7Q
PubChem CID166031125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1C(=O)NC1CC(=O)N(Cc2ccccc2[N+](=O)[O-])C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033033/BDB033033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033033/BDB033033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033033/BDB033033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033033/BDB033033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033033/BDB033033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656375 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1