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US10676479, Example 24

E3L019054
Internal ID: BDB019054
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019054/BDB019054.sdf
Basic Properties
Compound ID
E3L019054
Internal ID
BDB019054
Molecular formula
C21H18FN5O
Molecular weight
375.407000
Exact mass
375.149538
XLogP
3.7858
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 21.00000000 nM
3 activity record(s) imported
InChIKey
DMCMUHXCIDQFES-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)ccn1
Aliases
BDBM450993 (preferred) US10676479, Example 24 (source_name) BDBM450993 (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:BDBM450993 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450993 Open - 10.7270/Q2TQ64M9
PubChem CID139346168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019054/BDB019054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019054/BDB019054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019054/BDB019054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019054/BDB019054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019054/BDB019054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450993 IC50 26 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450993 IC50 52 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450993 IC50 21 nM High DOI: 10.7270/Q2TQ64M9 1