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US10676479, Example 88

E3L019116
Internal ID: BDB019116
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019116/BDB019116.sdf
Basic Properties
Compound ID
E3L019116
Internal ID
BDB019116
Molecular formula
C23H22FN7O2
Molecular weight
447.474000
Exact mass
447.181901
XLogP
2.7597
TPSA
113.2900
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3.40000000 nM
3 activity record(s) imported
InChIKey
AWOMROMVFXGIAA-UHFFFAOYSA-N
SMILES
Cc1nn(CCO)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12
Aliases
BDBM451058 (preferred) US10676479, Example 88 (source_name) BDBM451058 (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:BDBM451058 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451058 Open - 10.7270/Q2TQ64M9
PubChem CID139346223 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(CCO)c(C)c1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnc(C#N)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019116/BDB019116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019116/BDB019116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019116/BDB019116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019116/BDB019116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019116/BDB019116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451058 IC50 12 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451058 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451058 IC50 3.4 nM Very high DOI: 10.7270/Q2TQ64M9 1