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US10676479, Example 43

E3L019072
Internal ID: BDB019072
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019072/BDB019072.sdf
Basic Properties
Compound ID
E3L019072
Internal ID
BDB019072
Molecular formula
C22H20FN5O
Molecular weight
389.434000
Exact mass
389.165188
XLogP
4.0942
TPSA
64.3400
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
MGFRBVQSWCIXFN-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c(C)n1
Aliases
BDBM451013 (preferred) US10676479, Example 43 (source_name) BDBM451013 (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:BDBM451013 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM451013 Open - 10.7270/Q2TQ64M9
PubChem CID139346312 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cncc23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019072/BDB019072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019072/BDB019072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019072/BDB019072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019072/BDB019072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019072/BDB019072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451013 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451013 IC50 13 nM High DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM451013 IC50 51 nM High DOI: 10.7270/Q2TQ64M9 1