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US10676479, Example 84

E3L019112
Internal ID: BDB019112
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019112/BDB019112.sdf
Basic Properties
Compound ID
E3L019112
Internal ID
BDB019112
Molecular formula
C25H23FN8O2
Molecular weight
486.511000
Exact mass
486.192800
XLogP
2.8891
TPSA
113.4900
HBA / HBD
9 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 2.40000000 nM
3 activity record(s) imported
InChIKey
QNVHIEQAKJZCLP-UHFFFAOYSA-N
SMILES
Cc1nc(N2CCOCC2)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12
Aliases
BDBM451054 (preferred) US10676479, Example 84 (source_name) BDBM451054 (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:BDBM451054 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451054 Open - 10.7270/Q2TQ64M9
PubChem CID139346229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(N2CCOCC2)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019112/BDB019112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019112/BDB019112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019112/BDB019112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019112/BDB019112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019112/BDB019112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451054 IC50 11 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451054 IC50 2.4 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451054 IC50 12 nM High DOI: 10.7270/Q2TQ64M9 1