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US10676479, Example 35

E3L019065
Internal ID: BDB019065
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019065/BDB019065.sdf
Basic Properties
Compound ID
E3L019065
Internal ID
BDB019065
Molecular formula
C20H15F2N5O
Molecular weight
379.370000
Exact mass
379.124467
XLogP
3.6165
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 16.00000000 nM
3 activity record(s) imported
InChIKey
VVLYHQKMEVSGSR-UHFFFAOYSA-N
SMILES
Fc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)ccn1
Aliases
BDBM451005 (preferred) US10676479, Example 35 (source_name) BDBM451005 (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:BDBM451005 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451005 Open - 10.7270/Q2TQ64M9
PubChem CID139346314 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019065/BDB019065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019065/BDB019065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019065/BDB019065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019065/BDB019065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019065/BDB019065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451005 IC50 26 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451005 IC50 16 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451005 IC50 74 nM High DOI: 10.7270/Q2TQ64M9 1