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US10676479, Example 9

E3L019039
Internal ID: BDB019039
Activity data available Local docking-ready structure
Dock with O75530
Structure
/e3_file/ligand_db/generated/BDB019039/BDB019039.sdf
Basic Properties
Compound ID
E3L019039
Internal ID
BDB019039
Molecular formula
C21H18ClFN6O
Molecular weight
424.867000
Exact mass
424.121465
XLogP
4.1426
TPSA
77.2300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 10.00000000 nM
3 activity record(s) imported
InChIKey
MLSCIYIGMFKQRX-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(Cl)c23)c(C)n1
Aliases
BDBM450975 (preferred) US10676479, Example 9 (source_name) BDBM450975 (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:BDBM450975 medium
; target=Histone-lysine N-methyltransferase EZH2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM450975 Open - 10.7270/Q2TQ64M9
PubChem CID132257424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(Cl)c23)c(C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019039/BDB019039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019039/BDB019039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019039/BDB019039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019039/BDB019039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019039/BDB019039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450975 IC50 10 nM Very high DOI: 10.7270/Q2TQ64M9 1
Histone-lysine N-methyltransferase EZH2
O75530
E3 ligase component 		BindingDB:BDBM450975 IC50 11 nM High DOI: 10.7270/Q2TQ64M9 2 source records