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N-(benzofuran-4-ylmethyl)-8-(pyridin-4-

E3L019094
Internal ID: BDB019094
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019094/BDB019094.sdf
Basic Properties
Compound ID
E3L019094
Internal ID
BDB019094
Molecular formula
C20H15N5O
Molecular weight
341.374000
Exact mass
341.127660
XLogP
4.1496
TPSA
68.2500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 93.00000000 nM
3 activity record(s) imported
InChIKey
AFDUMQRCRAAAQS-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccncc3)c3cncn23)c2ccoc2c1
Aliases
BDBM451035 (preferred) N-(benzofuran-4-ylmethyl)-8-(pyridin-4- (source_name) BDBM451035 (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:BDBM451035 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451035 Open - 10.7270/Q2TQ64M9
PubChem CID139346177 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccncc3)c3cncn23)c2ccoc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019094/BDB019094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019094/BDB019094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019094/BDB019094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019094/BDB019094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019094/BDB019094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451035 IC50 93 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451035 IC50 285 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451035 IC50 641 nM Moderate DOI: 10.7270/Q2TQ64M9 1