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1-(2,6-Dimethylpyridin-3-yl)-8-(2,4-

E3L019141
Internal ID: BDB019141
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019141/BDB019141.sdf
Basic Properties
Compound ID
E3L019141
Internal ID
BDB019141
Molecular formula
C28H26FN7O
Molecular weight
495.562000
Exact mass
495.218287
XLogP
5.1681
TPSA
90.1200
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 15.00000000 nM
3 activity record(s) imported
InChIKey
DCRVHULDTVKEEV-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4cnc(C)nc4C)c23)c(C)n1
Aliases
BDBM451083 (preferred) 1-(2,6-Dimethylpyridin-3-yl)-8-(2,4- (source_name) BDBM451083 (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:BDBM451083 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451083 Open - 10.7270/Q2TQ64M9
PubChem CID139346165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(-c4cnc(C)nc4C)c23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019141/BDB019141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019141/BDB019141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019141/BDB019141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019141/BDB019141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019141/BDB019141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451083 IC50 15 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451083 IC50 39 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451083 IC50 53 nM High DOI: 10.7270/Q2TQ64M9 1