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5-((2,4-Difluoro-5-methoxybenzyl)amino)-8-(2-

E3L019117
Internal ID: BDB019117
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019117/BDB019117.sdf
Basic Properties
Compound ID
E3L019117
Internal ID
BDB019117
Molecular formula
C21H16F2N6O
Molecular weight
406.396000
Exact mass
406.135366
XLogP
3.8703
TPSA
88.1300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 30.00000000 nM
3 activity record(s) imported
InChIKey
AEZJCGGDYOTQKJ-UHFFFAOYSA-N
SMILES
COc1cc(CNc2ncc(-c3cccnc3C)c3c(C#N)ncn23)c(F)cc1F
Aliases
BDBM451059 (preferred) 5-((2,4-Difluoro-5-methoxybenzyl)amino)-8-(2- (source_name) BDBM451059 (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:BDBM451059 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451059 Open - 10.7270/Q2TQ64M9
PubChem CID139346181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CNc2ncc(-c3cccnc3C)c3c(C#N)ncn23)c(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019117/BDB019117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019117/BDB019117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019117/BDB019117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019117/BDB019117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019117/BDB019117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451059 IC50 195 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451059 IC50 42 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451059 IC50 30 nM High DOI: 10.7270/Q2TQ64M9 1