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US10676479, Example 80

E3L019108
Internal ID: BDB019108
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019108/BDB019108.sdf
Basic Properties
Compound ID
E3L019108
Internal ID
BDB019108
Molecular formula
C24H22FN7O2
Molecular weight
459.485000
Exact mass
459.181901
XLogP
3.4959
TPSA
121.2500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
ISMVKBKKWVUXRX-UHFFFAOYSA-N
SMILES
CCC(O)c1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)c(C)n1
Aliases
BDBM451050 (preferred) US10676479, Example 80 (source_name) BDBM451050 (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:BDBM451050 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451050 Open - 10.7270/Q2TQ64M9
PubChem CID139346162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(O)c1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019108/BDB019108.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019108/BDB019108.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019108/BDB019108.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019108/BDB019108.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019108/BDB019108.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451050 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451050 IC50 14 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451050 IC50 34 nM High DOI: 10.7270/Q2TQ64M9 1