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US10676479, Example 21

E3L019051
Internal ID: BDB019051
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019051/BDB019051.sdf
Basic Properties
Compound ID
E3L019051
Internal ID
BDB019051
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 20.00000000 nM
3 activity record(s) imported
InChIKey
CTEOMWHGRNOILB-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3cccnc3F)c3cncn13)CCO2
Aliases
BDBM450990 (preferred) US10676479, Example 21 (source_name) BDBM450990 (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:BDBM450990 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450990 Open - 10.7270/Q2TQ64M9
PubChem CID139346180 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3cccnc3F)c3cncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019051/BDB019051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019051/BDB019051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019051/BDB019051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019051/BDB019051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019051/BDB019051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450990 IC50 35 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450990 IC50 22 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450990 IC50 20 nM High DOI: 10.7270/Q2TQ64M9 1