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US11207325, Example 159

E3L013161
Internal ID: BDB013161
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB013161/BDB013161.sdf
Basic Properties
Compound ID
E3L013161
Internal ID
BDB013161
Molecular formula
C22H24FN7O2
Molecular weight
437.479000
Exact mass
437.197551
XLogP
2.9371
TPSA
91.3900
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
QQNPDWBNYQVGAI-UHFFFAOYSA-N
SMILES
COCCn1nc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c1C
Aliases
BDBM291844 (preferred) US11207325, Example 159 (source_name) BDBM291844 (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:BDBM291844 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM291844 Open - 10.7270/Q24T6MD7
PubChem CID121433078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1nc(C)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013161/BDB013161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013161/BDB013161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013161/BDB013161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013161/BDB013161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013161/BDB013161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291844 IC50 5 nM Very high DOI: 10.7270/Q24T6MD7 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM291844 IC50 10 nM Very high DOI: 10.7270/Q24T6MD7 1