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US11919855, Name NUCC-0223632

E3L033104
Internal ID: BDB033104
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB033104/BDB033104.sdf
Basic Properties
Compound ID
E3L033104
Internal ID
BDB033104
Molecular formula
C21H16F6N4O
Molecular weight
454.374000
Exact mass
454.122830
XLogP
4.8804
TPSA
58.1200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KCBFEXPAXYGMJZ-UHFFFAOYSA-N
SMILES
O=C1CC(Nc2ncnc3ccc(C(F)(F)F)cc23)CN1Cc1ccccc1C(F)(F)F
Aliases
BDBM656448 (preferred) US11919855, Name NUCC-0223632 (source_name) BDBM656448 (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:BDBM656448 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM656448 Open - 10.7270/Q2S46X7Q
PubChem CID166031148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC(Nc2ncnc3ccc(C(F)(F)F)cc23)CN1Cc1ccccc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033104/BDB033104.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033104/BDB033104.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033104/BDB033104.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033104/BDB033104.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033104/BDB033104.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM656448 IC50 >50000 nM Low DOI: 10.7270/Q2S46X7Q 1