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US10676479, Example 59

E3L019088
Internal ID: BDB019088
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019088/BDB019088.sdf
Basic Properties
Compound ID
E3L019088
Internal ID
BDB019088
Molecular formula
C27H27F3N6O
Molecular weight
508.548000
Exact mass
508.219844
XLogP
4.9734
TPSA
67.5800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
NPAKNAXWVZRKLD-UHFFFAOYSA-N
SMILES
Cc1nc(C(F)(F)CN2CCCC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451029 (preferred) US10676479, Example 59 (source_name) BDBM451029 (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:BDBM451029 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451029 Open - 10.7270/Q2TQ64M9
PubChem CID139346174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(F)(F)CN2CCCC2)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019088/BDB019088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019088/BDB019088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019088/BDB019088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019088/BDB019088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019088/BDB019088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451029 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451029 IC50 26 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451029 IC50 99 nM High DOI: 10.7270/Q2TQ64M9 1