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5-((2-Fluoro-6-methoxybenzyl)amino)-8-(2-

E3L019118
Internal ID: BDB019118
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019118/BDB019118.sdf
Basic Properties
Compound ID
E3L019118
Internal ID
BDB019118
Molecular formula
C21H17FN6O
Molecular weight
388.406000
Exact mass
388.144787
XLogP
3.7312
TPSA
88.1300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 57.00000000 nM
3 activity record(s) imported
InChIKey
XRTLMSCRDZOHHB-UHFFFAOYSA-N
SMILES
COc1cccc(F)c1CNc1ncc(-c2cccnc2C)c2c(C#N)ncn12
Aliases
BDBM451060 (preferred) 5-((2-Fluoro-6-methoxybenzyl)amino)-8-(2- (source_name) BDBM451060 (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:BDBM451060 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451060 Open - 10.7270/Q2TQ64M9
PubChem CID139346233 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(F)c1CNc1ncc(-c2cccnc2C)c2c(C#N)ncn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019118/BDB019118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019118/BDB019118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019118/BDB019118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019118/BDB019118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019118/BDB019118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451060 IC50 139 nM Moderate DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451060 IC50 57 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451060 IC50 337 nM Moderate DOI: 10.7270/Q2TQ64M9 1