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US11919855, Name NUCC-0202656

E3L033031
Internal ID: BDB033031
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033031/BDB033031.sdf
Basic Properties
Compound ID
E3L033031
Internal ID
BDB033031
Molecular formula
C19H18N4O6
Molecular weight
398.375000
Exact mass
398.122634
XLogP
2.3423
TPSA
135.6900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
REZASBIQFKHWFQ-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NC2CC(=O)N(Cc3ccccc3[N+](=O)[O-])C2)cccc1[N+](=O)[O-]
Aliases
BDBM656344 (preferred) US11919855, Name NUCC-0202656 (source_name) BDBM656344 (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:BDBM656344 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656344 Open - 10.7270/Q2S46X7Q
PubChem CID166031126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NC2CC(=O)N(Cc3ccccc3[N+](=O)[O-])C2)cccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033031/BDB033031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033031/BDB033031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033031/BDB033031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033031/BDB033031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033031/BDB033031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656344 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1