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US11919855, Name NUCC-0202675

E3L033048
Internal ID: BDB033048
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033048/BDB033048.sdf
Basic Properties
Compound ID
E3L033048
Internal ID
BDB033048
Molecular formula
C17H15Cl2N3O2
Molecular weight
364.232000
Exact mass
363.054132
XLogP
2.9193
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DSNPYLBETJYGMV-UHFFFAOYSA-N
SMILES
O=C(NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1)c1cccnc1
Aliases
BDBM656390 (preferred) US11919855, Name NUCC-0202675 (source_name) BDBM656390 (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:BDBM656390 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656390 Open - 10.7270/Q2S46X7Q
PubChem CID166031168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NC1CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033048/BDB033048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033048/BDB033048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033048/BDB033048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033048/BDB033048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033048/BDB033048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656390 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1