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US11919855, Name NUCC-0202972

E3L033090
Internal ID: BDB033090
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033090/BDB033090.sdf
Basic Properties
Compound ID
E3L033090
Internal ID
BDB033090
Molecular formula
C21H24N2O5
Molecular weight
384.432000
Exact mass
384.168522
XLogP
2.2487
TPSA
88.1000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
LYKXSIHCZOWTLO-HNNXBMFYSA-N
SMILES
COc1ccc(CN2C[C@@H](NC(=O)c3cc(C)ccc3O)CC2=O)c(OC)c1
Aliases
BDBM656434 (preferred) US11919855, Name NUCC-0202972 (source_name) BDBM656434 (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:BDBM656434 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656434 Open - 10.7270/Q2S46X7Q
PubChem CID166031140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN2C[C@@H](NC(=O)c3cc(C)ccc3O)CC2=O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033090/BDB033090.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033090/BDB033090.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033090/BDB033090.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033090/BDB033090.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033090/BDB033090.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656434 IC50 30000 nM Low DOI: 10.7270/Q2S46X7Q 1