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US10676479, Example 56

E3L019085
Internal ID: BDB019085
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019085/BDB019085.sdf
Basic Properties
Compound ID
E3L019085
Internal ID
BDB019085
Molecular formula
C23H20F3N5O2
Molecular weight
455.440000
Exact mass
455.156910
XLogP
3.8699
TPSA
84.5700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.80000000 nM
3 activity record(s) imported
InChIKey
AYICMEKSRPCURW-UHFFFAOYSA-N
SMILES
Cc1nc(C(F)(F)CO)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451026 (preferred) US10676479, Example 56 (source_name) BDBM451026 (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:BDBM451026 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451026 Open - 10.7270/Q2TQ64M9
PubChem CID139346190 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(F)(F)CO)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019085/BDB019085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019085/BDB019085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019085/BDB019085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019085/BDB019085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019085/BDB019085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451026 IC50 21 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451026 IC50 18 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451026 IC50 4.8 nM Very high DOI: 10.7270/Q2TQ64M9 1