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US10676479, Example 5

E3L019035
Internal ID: BDB019035
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019035/BDB019035.sdf
Basic Properties
Compound ID
E3L019035
Internal ID
BDB019035
Molecular formula
C21H18FN7O
Molecular weight
403.421000
Exact mass
403.155686
XLogP
2.9960
TPSA
93.0600
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 3.20000000 nM
3 activity record(s) imported
InChIKey
YJHCUUIBUCMIFB-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)n(C)n1
Aliases
BDBM450968 (preferred) US10676479, Example 5 (source_name) BDBM450968 (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:BDBM450968 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450968 Open - 10.7270/Q2TQ64M9
PubChem CID132257196 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C#N)c23)n(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019035/BDB019035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019035/BDB019035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019035/BDB019035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019035/BDB019035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019035/BDB019035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450968 IC50 8.9 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450968 IC50 3.2 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450968 IC50 3.5 nM Very high DOI: 10.7270/Q2TQ64M9 1