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US10676479, Example 114

E3L019142
Internal ID: BDB019142
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019142/BDB019142.sdf
Basic Properties
Compound ID
E3L019142
Internal ID
BDB019142
Molecular formula
C27H24FN7O
Molecular weight
481.535000
Exact mass
481.202637
XLogP
4.8597
TPSA
90.1200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 8.40000000 nM
3 activity record(s) imported
InChIKey
UATGKUUUDPUKBJ-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4cnc(C)nc4C)c23)cn1
Aliases
BDBM451084 (preferred) US10676479, Example 114 (source_name) BDBM451084 (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:BDBM451084 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451084 Open - 10.7270/Q2TQ64M9
PubChem CID139346264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4cnc(C)nc4C)c23)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019142/BDB019142.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019142/BDB019142.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019142/BDB019142.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019142/BDB019142.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019142/BDB019142.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451084 IC50 32 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451084 IC50 23 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451084 IC50 8.4 nM Very high DOI: 10.7270/Q2TQ64M9 1