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US10676479, Example 54

E3L019083
Internal ID: BDB019083
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019083/BDB019083.sdf
Basic Properties
Compound ID
E3L019083
Internal ID
BDB019083
Molecular formula
C24H23FN6O2
Molecular weight
446.486000
Exact mass
446.186652
XLogP
3.4876
TPSA
84.6500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 4.40000000 nM
3 activity record(s) imported
InChIKey
WCLXXEDRKCRHDV-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)N(C)C)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451024 (preferred) US10676479, Example 54 (source_name) BDBM451024 (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:BDBM451024 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451024 Open - 10.7270/Q2TQ64M9
PubChem CID139346063 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)N(C)C)ncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019083/BDB019083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019083/BDB019083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019083/BDB019083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019083/BDB019083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019083/BDB019083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451024 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451024 IC50 8.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451024 IC50 4.4 nM Very high DOI: 10.7270/Q2TQ64M9 1