< Back to small molecule database

US11919855, Name NUCC-0202967

E3L033085
Internal ID: BDB033085
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033085/BDB033085.sdf
Basic Properties
Compound ID
E3L033085
Internal ID
BDB033085
Molecular formula
C21H22N2O5
Molecular weight
382.416000
Exact mass
382.152872
XLogP
2.0181
TPSA
95.9400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
RBXOKXGNECFJJO-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1CN1CC(NC(=O)c2cc(C)ccc2O)CC1=O
Aliases
BDBM656429 (preferred) US11919855, Name NUCC-0202967 (source_name) BDBM656429 (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:BDBM656429 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656429 Open - 10.7270/Q2S46X7Q
PubChem CID166031150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1CN1CC(NC(=O)c2cc(C)ccc2O)CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033085/BDB033085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033085/BDB033085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033085/BDB033085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033085/BDB033085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033085/BDB033085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656429 IC50 5500 nM Low DOI: 10.7270/Q2S46X7Q 1