< Back to small molecule database

US10676479, Example 28

E3L019058
Internal ID: BDB019058
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019058/BDB019058.sdf
Basic Properties
Compound ID
E3L019058
Internal ID
BDB019058
Molecular formula
C20H16FN5O
Molecular weight
361.380000
Exact mass
361.133888
XLogP
3.4774
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 20.00000000 nM
3 activity record(s) imported
InChIKey
BZSYVCVLCVILPF-UHFFFAOYSA-N
SMILES
Fc1ccc2c(c1CNc1ncc(-c3cccnc3)c3cncn13)CCO2
Aliases
BDBM450997 (preferred) US10676479, Example 28 (source_name) BDBM450997 (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:BDBM450997 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450997 Open - 10.7270/Q2TQ64M9
PubChem CID139346241 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(c1CNc1ncc(-c3cccnc3)c3cncn13)CCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019058/BDB019058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019058/BDB019058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019058/BDB019058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019058/BDB019058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019058/BDB019058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450997 IC50 51 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450997 IC50 20 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450997 IC50 22 nM High DOI: 10.7270/Q2TQ64M9 1