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N-(benzofuran-4-ylmethyl)-8-(6-(piperazin-1-

E3L019095
Internal ID: BDB019095
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019095/BDB019095.sdf
Basic Properties
Compound ID
E3L019095
Internal ID
BDB019095
Molecular formula
C24H23N7O
Molecular weight
425.496000
Exact mass
425.196408
XLogP
3.5592
TPSA
83.5200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 49.00000000 nM
3 activity record(s) imported
InChIKey
IVOFNUACKQVXGT-UHFFFAOYSA-N
SMILES
c1cc(CNc2ncc(-c3ccc(N4CCNCC4)nc3)c3cncn23)c2ccoc2c1
Aliases
BDBM451036 (preferred) N-(benzofuran-4-ylmethyl)-8-(6-(piperazin-1- (source_name) BDBM451036 (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:BDBM451036 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451036 Open - 10.7270/Q2TQ64M9
PubChem CID139346258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNc2ncc(-c3ccc(N4CCNCC4)nc3)c3cncn23)c2ccoc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019095/BDB019095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019095/BDB019095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019095/BDB019095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019095/BDB019095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019095/BDB019095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451036 IC50 72 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451036 IC50 49 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451036 IC50 444 nM Moderate DOI: 10.7270/Q2TQ64M9 1