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US11919855, Name NUCC-0202659

E3L033034
Internal ID: BDB033034
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033034/BDB033034.sdf
Basic Properties
Compound ID
E3L033034
Internal ID
BDB033034
Molecular formula
C19H16N4O4
Molecular weight
364.361000
Exact mass
364.117155
XLogP
1.9974
TPSA
116.3400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
GOAAGTUTAKFUPM-UHFFFAOYSA-N
SMILES
N#Cc1cccc(C(=O)NC2CC(=O)N(Cc3ccccc3[N+](=O)[O-])C2)c1
Aliases
BDBM656376 (preferred) US11919855, Name NUCC-0202659 (source_name) BDBM656376 (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:BDBM656376 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656376 Open - 10.7270/Q2S46X7Q
PubChem CID166031089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C(=O)NC2CC(=O)N(Cc3ccccc3[N+](=O)[O-])C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033034/BDB033034.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033034/BDB033034.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033034/BDB033034.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033034/BDB033034.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033034/BDB033034.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656376 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1