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US10676479, Example 47

E3L019076
Internal ID: BDB019076
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019076/BDB019076.sdf
Basic Properties
Compound ID
E3L019076
Internal ID
BDB019076
Molecular formula
C20H17FN6O
Molecular weight
376.395000
Exact mass
376.144787
XLogP
3.1808
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 8.10000000 nM
3 activity record(s) imported
InChIKey
KARBWWDFFRFWHY-UHFFFAOYSA-N
SMILES
Cc1ncncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12
Aliases
BDBM451017 (preferred) US10676479, Example 47 (source_name) BDBM451017 (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:BDBM451017 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451017 Open - 10.7270/Q2TQ64M9
PubChem CID139346157 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncncc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cncc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019076/BDB019076.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019076/BDB019076.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019076/BDB019076.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019076/BDB019076.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019076/BDB019076.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451017 IC50 42 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451017 IC50 8.1 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451017 IC50 14 nM High DOI: 10.7270/Q2TQ64M9 1